Molecule SMILES: CN1CC2(C1)COCO2
Rotational constants A, B, C (GHz): 4.5656, 1.01865, 0.976
Dipole moment mu (Debye): 1.5974
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1286.372
Zero-point vibrational energy (Hartree): 0.170962
Internal energy at 0 K (Hartree): -440.252792
Internal energy at 298.15 K (Hartree): -440.244239
Enthalpy at 298.15 K (Hartree): -440.243295
Free energy at 298.15 K (Hartree): -440.28691
Heat capacity at 298.15 K (cal/mol K): 31.656
Atomization energy at 0 K (kcal/mol): -1855.003200242
Atomization energy at 298.15 K (kcal/mol): -1867.410935699
Atomization enthalpy at 298.15 K (kcal/mol): -1878.672839722
Atomization free energy at 298.15 K (kcal/mol): -1719.90804265