Molecule SMILES: O=C1CC2CC1C1OC21
Rotational constants A, B, C (GHz): 3.25862, 1.64385, 1.4762
Dipole moment mu (Debye): 1.8757
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 918.217
Zero-point vibrational energy (Hartree): 0.138597
Internal energy at 0 K (Hartree): -421.838423
Internal energy at 298.15 K (Hartree): -421.832052
Enthalpy at 298.15 K (Hartree): -421.831108
Free energy at 298.15 K (Hartree): -421.869049
Heat capacity at 298.15 K (cal/mol K): 26.614
Atomization energy at 0 K (kcal/mol): -1744.272334593
Atomization energy at 298.15 K (kcal/mol): -1755.384263965
Atomization enthalpy at 298.15 K (kcal/mol): -1764.867179973
Atomization free energy at 298.15 K (kcal/mol): -1627.3504651501