Molecule SMILES: CC1OC(CC1=O)C=O
Rotational constants A, B, C (GHz): 2.82088, 1.25483, 1.00305
Dipole moment mu (Debye): 2.3141
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1192.3897
Zero-point vibrational energy (Hartree): 0.133441
Internal energy at 0 K (Hartree): -458.99616
Internal energy at 298.15 K (Hartree): -458.98732
Enthalpy at 298.15 K (Hartree): -458.986375
Free energy at 298.15 K (Hartree): -459.030665
Heat capacity at 298.15 K (cal/mol K): 31.536
Atomization energy at 0 K (kcal/mol): -1706.5778689631
Atomization energy at 298.15 K (kcal/mol): -1716.1398511051
Atomization enthalpy at 298.15 K (kcal/mol): -1725.6221396041
Atomization free energy at 298.15 K (kcal/mol): -1591.8340832591