Molecule SMILES: CC1C2C1C(C)(O)C2C
Rotational constants A, B, C (GHz): 2.24726, 1.46637, 1.20668
Dipole moment mu (Debye): 1.138
Isotropic polarizability alpha (Bohr^3): 85.77
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1196.1215
Zero-point vibrational energy (Hartree): 0.203923
Internal energy at 0 K (Hartree): -388.266966
Internal energy at 298.15 K (Hartree): -388.25715
Enthalpy at 298.15 K (Hartree): -388.256206
Free energy at 298.15 K (Hartree): -388.300519
Heat capacity at 298.15 K (cal/mol K): 38.592
Atomization energy at 0 K (kcal/mol): -2148.8349170011
Atomization energy at 298.15 K (kcal/mol): -2163.1170218411
Atomization enthalpy at 298.15 K (kcal/mol): -2176.157913879
Atomization free energy at 298.15 K (kcal/mol): -1993.8929047571