Molecule SMILES: CC(O)C1(CC1)C=O
Rotational constants A, B, C (GHz): 2.48165, 1.93747, 1.54461
Dipole moment mu (Debye): 3.1497
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 929.3235
Zero-point vibrational energy (Hartree): 0.1521
Internal energy at 0 K (Hartree): -384.944222
Internal energy at 298.15 K (Hartree): -384.935707
Enthalpy at 298.15 K (Hartree): -384.934763
Free energy at 298.15 K (Hartree): -384.976802
Heat capacity at 298.15 K (cal/mol K): 31.878
Atomization energy at 0 K (kcal/mol): -1714.1675903181
Atomization energy at 298.15 K (kcal/mol): -1724.822065629
Atomization enthalpy at 298.15 K (kcal/mol): -1734.898605151
Atomization free energy at 298.15 K (kcal/mol): -1594.228030094