Molecule SMILES: CC1C2CC(=O)C1O2
Rotational constants A, B, C (GHz): 2.93139, 2.26294, 1.8258
Dipole moment mu (Debye): 3.06
Isotropic polarizability alpha (Bohr^3): 63.6
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 794.1263
Zero-point vibrational energy (Hartree): 0.13096
Internal energy at 0 K (Hartree): -383.73368
Internal energy at 298.15 K (Hartree): -383.7269
Enthalpy at 298.15 K (Hartree): -383.725956
Free energy at 298.15 K (Hartree): -383.764516
Heat capacity at 298.15 K (cal/mol K): 26.332
Atomization energy at 0 K (kcal/mol): -1582.3932103541
Atomization energy at 298.15 K (kcal/mol): -1592.3593082921
Atomization enthalpy at 298.15 K (kcal/mol): -1601.249855804
Atomization free energy at 298.15 K (kcal/mol): -1474.7302362061