Molecule SMILES: COC1CC1CC=O
Rotational constants A, B, C (GHz): 5.3819, 0.93295, 0.87034
Dipole moment mu (Debye): 3.8246
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1329.4316
Zero-point vibrational energy (Hartree): 0.15125
Internal energy at 0 K (Hartree): -384.920333
Internal energy at 298.15 K (Hartree): -384.911365
Enthalpy at 298.15 K (Hartree): -384.91042
Free energy at 298.15 K (Hartree): -384.954933
Heat capacity at 298.15 K (cal/mol K): 31.12
Atomization energy at 0 K (kcal/mol): -1699.1770278171
Atomization energy at 298.15 K (kcal/mol): -1709.547241551
Atomization enthalpy at 298.15 K (kcal/mol): -1719.623153564
Atomization free energy at 298.15 K (kcal/mol): -1580.5050357731