| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[NH+]1CCC(CC1)NC(=O)[C@H]2C[NH2+][C@@H](CN2)C |
| Molar mass | 270.24196 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.96233 |
| Number of basis functions | 345 |
| Zero Point Vibrational Energy | 0.492207 |
| InChI | InChI=1/C14H30N4O/c1-3-6-18-7-4-12(5-8-18)17-14(19)13-10-15-11(2)9-16-13/h11-13,16,18H,3-10,15H2,1-2H3,(H,17,19)/t11-,13-/m1/s1/f/h17H |
| Number of occupied orbitals | 74 |
| Energy at 0K | -839.340664 |
| Input SMILES | CCC[NH+]1CCC(CC1)NC(=O)[C@H]1C[NH2+][C@@H](CN1)C |
| Number of orbitals | 345 |
| Number of virtual orbitals | 271 |
| Standard InChI | InChI=1S/C14H30N4O/c1-3-6-18-7-4-12(5-8-18)17-14(19)13-10-15-11(2)9-16-13/h11-13,16,18H,3-10,15H2,1-2H3,(H,17,19)/t11-,13-/m1/s1 |
| Total Energy | -839.321626 |
| Entropy | 2.316183D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -839.320682 |
| Standard InChI Key | InChIKey=HTAVCNLKLFGAAS-DGCLKSJQSA-N |
| Final Isomeric SMILES | CCC[NH]1CCC(CC1)NC(=O)[C@H]2C[NH2][C@H](C)CN2 |
| SMILES | CCC[NH]1CCC(CC1)NC(=O)[C@H]1C[NH2][C@@H](CN1)C |
| Gibbs energy | -839.389739 |
| Thermal correction to Energy | 0.511245 |
| Thermal correction to Enthalpy | 0.512189 |
| Thermal correction to Gibbs energy | 0.443132 |
