| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC2CC=CC(=C)C3C1N23 |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.02788 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.256375 |
| InChI | InChI=1/C11H19N/c1-7-4-3-5-9-6-8(2)11-10(7)12(9)11/h7-11H,3-6H2,1-2H3/t7-,8-,9+,10-,11+,12-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.393572 |
| Input SMILES | CC1CC2CC=CC(=C)C3C1N23 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H19N/c1-7-4-3-5-9-6-8(2)11-10(7)12(9)11/h7-11H,3-6H2,1-2H3/t7-,8-,9+,10-,11+,12-/m0/s1 |
| Total Energy | -479.384201 |
| Entropy | 1.495522D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.383257 |
| Standard InChI Key | InChIKey=RNXPQEOKDLENRG-ZXZMWMBJSA-N |
| Final Isomeric SMILES | C[C@H]1CCC[C@@H]2C[C@H](C)[C@@H]3[C@H]1[N@]23 |
| SMILES | C[C@H]1C[C@@H]2[N@@]3[C@H]1[C@@H]3[C@@H](C)CCC2 |
| Gibbs energy | -479.427846 |
| Thermal correction to Energy | 0.265746 |
| Thermal correction to Enthalpy | 0.26669 |
| Thermal correction to Gibbs energy | 0.2221 |
