Molecule SMILES: CC1C2(O)CC1(O)C2=O
Rotational constants A, B, C (GHz): 1.95098, 1.89715, 1.20658
Dipole moment mu (Debye): 0.7516
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1059.2276
Zero-point vibrational energy (Hartree): 0.132889
Internal energy at 0 K (Hartree): -458.923569
Internal energy at 298.15 K (Hartree): -458.914042
Enthalpy at 298.15 K (Hartree): -458.913097
Free energy at 298.15 K (Hartree): -458.958018
Heat capacity at 298.15 K (cal/mol K): 34.225
Atomization energy at 0 K (kcal/mol): -1661.0263631441
Atomization energy at 298.15 K (kcal/mol): -1670.1572466031
Atomization enthalpy at 298.15 K (kcal/mol): -1679.639535102
Atomization free energy at 298.15 K (kcal/mol): -1546.247436936