Molecule SMILES: CC(=O)C1CC(O1)C=O
Rotational constants A, B, C (GHz): 4.66432, 0.84498, 0.76016
Dipole moment mu (Debye): 2.0414
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1452.944
Zero-point vibrational energy (Hartree): 0.132186
Internal energy at 0 K (Hartree): -458.966829
Internal energy at 298.15 K (Hartree): -458.95731
Enthalpy at 298.15 K (Hartree): -458.956366
Free energy at 298.15 K (Hartree): -459.003336
Heat capacity at 298.15 K (cal/mol K): 32.321
Atomization energy at 0 K (kcal/mol): -1688.1724024841
Atomization energy at 298.15 K (kcal/mol): -1697.308306015
Atomization enthalpy at 298.15 K (kcal/mol): -1706.791222023
Atomization free energy at 298.15 K (kcal/mol): -1574.6848897981