Molecule SMILES: CC1C(O)C1(O)C=O
Rotational constants A, B, C (GHz): 2.90631, 1.60525, 1.52604
Dipole moment mu (Debye): 2.8918
Isotropic polarizability alpha (Bohr^3): 63.12
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 925.8196
Zero-point vibrational energy (Hartree): 0.127384
Internal energy at 0 K (Hartree): -420.866771
Internal energy at 298.15 K (Hartree): -420.858014
Enthalpy at 298.15 K (Hartree): -420.85707
Free energy at 298.15 K (Hartree): -420.899771
Heat capacity at 298.15 K (cal/mol K): 31.584
Atomization energy at 0 K (kcal/mol): -1529.2331579101
Atomization energy at 298.15 K (kcal/mol): -1537.958043046
Atomization enthalpy at 298.15 K (kcal/mol): -1546.8485905581
Atomization free energy at 298.15 K (kcal/mol): -1422.672089566