Molecule SMILES: CC(=O)C1(CC1)C=O
Rotational constants A, B, C (GHz): 2.49156, 2.29252, 1.32444
Dipole moment mu (Debye): 2.022
Isotropic polarizability alpha (Bohr^3): 66.67
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 920.7208
Zero-point vibrational energy (Hartree): 0.127993
Internal energy at 0 K (Hartree): -383.763845
Internal energy at 298.15 K (Hartree): -383.755531
Enthalpy at 298.15 K (Hartree): -383.754587
Free energy at 298.15 K (Hartree): -383.797308
Heat capacity at 298.15 K (cal/mol K): 29.779
Atomization energy at 0 K (kcal/mol): -1601.3220193391
Atomization energy at 298.15 K (kcal/mol): -1610.325518471
Atomization enthalpy at 298.15 K (kcal/mol): -1619.216065983
Atomization free energy at 298.15 K (kcal/mol): -1495.307511334