Molecule SMILES: CC1(OCC1=O)C=O
Rotational constants A, B, C (GHz): 2.94247, 1.82301, 1.6006
Dipole moment mu (Debye): 2.6361
Isotropic polarizability alpha (Bohr^3): 59.6
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0646
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 854.5709
Zero-point vibrational energy (Hartree): 0.103481
Internal energy at 0 K (Hartree): -419.679555
Internal energy at 298.15 K (Hartree): -419.671461
Enthalpy at 298.15 K (Hartree): -419.670517
Free energy at 298.15 K (Hartree): -419.7124
Heat capacity at 298.15 K (cal/mol K): 28.052
Atomization energy at 0 K (kcal/mol): -1412.0960528801
Atomization energy at 298.15 K (kcal/mol): -1419.459870995
Atomization enthalpy at 298.15 K (kcal/mol): -1427.164426497
Atomization free energy at 298.15 K (kcal/mol): -1318.8086824131