Molecule SMILES: O=CC(C=O)C1CO1
Rotational constants A, B, C (GHz): 2.66476, 1.72771, 1.11647
Dipole moment mu (Debye): 1.4478
Isotropic polarizability alpha (Bohr^3): 58.7
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1003.0681
Zero-point vibrational energy (Hartree): 0.103592
Internal energy at 0 K (Hartree): -419.659322
Internal energy at 298.15 K (Hartree): -419.651028
Enthalpy at 298.15 K (Hartree): -419.650083
Free energy at 298.15 K (Hartree): -419.693716
Heat capacity at 298.15 K (cal/mol K): 27.452
Atomization energy at 0 K (kcal/mol): -1399.399663283
Atomization energy at 298.15 K (kcal/mol): -1406.637979598
Atomization enthalpy at 298.15 K (kcal/mol): -1414.341907591
Atomization free energy at 298.15 K (kcal/mol): -1307.0843042571