Molecule SMILES: CC1CC1C1COC1=O
Rotational constants A, B, C (GHz): 3.17231, 1.05526, 0.87355
Dipole moment mu (Debye): 4.2369
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1348.3136
Zero-point vibrational energy (Hartree): 0.159108
Internal energy at 0 K (Hartree): -423.040432
Internal energy at 298.15 K (Hartree): -423.031654
Enthalpy at 298.15 K (Hartree): -423.03071
Free energy at 298.15 K (Hartree): -423.074754
Heat capacity at 298.15 K (cal/mol K): 32.113
Atomization energy at 0 K (kcal/mol): -1870.6921802601
Atomization energy at 298.15 K (kcal/mol): -1882.0708009571
Atomization enthalpy at 298.15 K (kcal/mol): -1892.739708975
Atomization free energy at 298.15 K (kcal/mol): -1742.7186223091