Molecule SMILES: CC1OC1(CC=O)C=O
Rotational constants A, B, C (GHz): 2.11241, 1.35822, 0.96789
Dipole moment mu (Debye): 2.4426
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1228.45
Zero-point vibrational energy (Hartree): 0.13183
Internal energy at 0 K (Hartree): -458.96298
Internal energy at 298.15 K (Hartree): -458.953497
Enthalpy at 298.15 K (Hartree): -458.952552
Free energy at 298.15 K (Hartree): -458.998084
Heat capacity at 298.15 K (cal/mol K): 33.161
Atomization energy at 0 K (kcal/mol): -1685.7571203431
Atomization energy at 298.15 K (kcal/mol): -1694.9156141981
Atomization enthalpy at 298.15 K (kcal/mol): -1704.3979026971
Atomization free energy at 298.15 K (kcal/mol): -1571.38921253