Molecule SMILES: CC1(CN1)C1COCO1
Rotational constants A, B, C (GHz): 3.352, 1.16926, 1.1501
Dipole moment mu (Debye): 0.8223
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1173.0575
Zero-point vibrational energy (Hartree): 0.17173
Internal energy at 0 K (Hartree): -440.256753
Internal energy at 298.15 K (Hartree): -440.248065
Enthalpy at 298.15 K (Hartree): -440.247121
Free energy at 298.15 K (Hartree): -440.290646
Heat capacity at 298.15 K (cal/mol K): 32.317
Atomization energy at 0 K (kcal/mol): -1857.488763391
Atomization energy at 298.15 K (kcal/mol): -1869.8117851331
Atomization enthalpy at 298.15 K (kcal/mol): -1881.073689156
Atomization free energy at 298.15 K (kcal/mol): -1722.252416274