Molecule SMILES: CC(=O)C(C=O)C1CO1
Rotational constants A, B, C (GHz): 2.19243, 1.29012, 0.93655
Dipole moment mu (Debye): 1.9644
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1264.1748
Zero-point vibrational energy (Hartree): 0.131741
Internal energy at 0 K (Hartree): -458.961823
Internal energy at 298.15 K (Hartree): -458.952073
Enthalpy at 298.15 K (Hartree): -458.951129
Free energy at 298.15 K (Hartree): -458.998068
Heat capacity at 298.15 K (cal/mol K): 33.133
Atomization energy at 0 K (kcal/mol): -1685.0310924301
Atomization energy at 298.15 K (kcal/mol): -1694.0220413821
Atomization enthalpy at 298.15 K (kcal/mol): -1703.50495739
Atomization free energy at 298.15 K (kcal/mol): -1571.3791723861