| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C=C(C)C2C3CC1C2CN3 |
| Molar mass | 163.1361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.02436 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.282707 |
| InChI | InChI=1/C11H19N/c1-6-3-7(2)11-9-5-12-10(11)4-8(6)9/h6-12H,3-5H2,1-2H3/t6-,7+,8+,9+,10-,11-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -480.588706 |
| Input SMILES | CC1C=C(C)C2C3CC1C2CN3 |
| Number of orbitals | 214 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C11H19N/c1-6-3-7(2)11-9-5-12-10(11)4-8(6)9/h6-12H,3-5H2,1-2H3/t6-,7+,8+,9+,10-,11-/m0/s1 |
| Total Energy | -480.579197 |
| Entropy | 1.498440D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -480.578253 |
| Standard InChI Key | InChIKey=BTBFIZWIAVIMCK-VDNGDJRNSA-N |
| Final Isomeric SMILES | C[C@H]1C[C@@H](C)[C@@H]2[C@@H]3C[C@H]1[C@H]2CN3 |
| SMILES | C[C@@H]1C[C@H](C)[C@@H]2[C@@H]3[C@H]1[C@@H](NC3)C2 |
| Gibbs energy | -480.622929 |
| Thermal correction to Energy | 0.292215 |
| Thermal correction to Enthalpy | 0.293159 |
| Thermal correction to Gibbs energy | 0.248484 |
