Molecule SMILES: O=CC1CC1C1CO1
Rotational constants A, B, C (GHz): 4.10368, 1.38017, 1.18048
Dipole moment mu (Debye): 4.379
Isotropic polarizability alpha (Bohr^3): 66.3
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1015.6196
Zero-point vibrational energy (Hartree): 0.129494
Internal energy at 0 K (Hartree): -383.71104
Internal energy at 298.15 K (Hartree): -383.703387
Enthalpy at 298.15 K (Hartree): -383.702443
Free energy at 298.15 K (Hartree): -383.74352
Heat capacity at 298.15 K (cal/mol K): 27.672
Atomization energy at 0 K (kcal/mol): -1568.1864065941
Atomization energy at 298.15 K (kcal/mol): -1577.604689175
Atomization enthalpy at 298.15 K (kcal/mol): -1586.495236687
Atomization free energy at 298.15 K (kcal/mol): -1461.5550572421