Molecule SMILES: O=CC1C2OC1C1CC21
Rotational constants A, B, C (GHz): 3.72034, 1.2865, 1.16852
Dipole moment mu (Debye): 3.0894
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1070.2916
Zero-point vibrational energy (Hartree): 0.136922
Internal energy at 0 K (Hartree): -421.774417
Internal energy at 298.15 K (Hartree): -421.767451
Enthalpy at 298.15 K (Hartree): -421.766507
Free energy at 298.15 K (Hartree): -421.806001
Heat capacity at 298.15 K (cal/mol K): 27.764
Atomization energy at 0 K (kcal/mol): -1704.1079935391
Atomization energy at 298.15 K (kcal/mol): -1714.8465550561
Atomization enthalpy at 298.15 K (kcal/mol): -1724.329471064
Atomization free energy at 298.15 K (kcal/mol): -1587.787277718