Molecule SMILES: CC1CC(O)C1(O)C=O
Rotational constants A, B, C (GHz): 1.74849, 1.67201, 1.22914
Dipole moment mu (Debye): 3.3221
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1135.8632
Zero-point vibrational energy (Hartree): 0.156144
Internal energy at 0 K (Hartree): -460.161705
Internal energy at 298.15 K (Hartree): -460.151865
Enthalpy at 298.15 K (Hartree): -460.150921
Free energy at 298.15 K (Hartree): -460.196461
Heat capacity at 298.15 K (cal/mol K): 35.851
Atomization energy at 0 K (kcal/mol): -1810.1162264541
Atomization energy at 298.15 K (kcal/mol): -1820.827805084
Atomization enthalpy at 298.15 K (kcal/mol): -1831.496713102
Atomization free energy at 298.15 K (kcal/mol): -1682.158983737