Molecule SMILES: CC(=O)C1C=CCC1=O
Rotational constants A, B, C (GHz): 2.55788, 1.51407, 1.06735
Dipole moment mu (Debye): 2.2255
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1130.7322
Zero-point vibrational energy (Hartree): 0.134181
Internal energy at 0 K (Hartree): -421.878795
Internal energy at 298.15 K (Hartree): -421.870187
Enthalpy at 298.15 K (Hartree): -421.869243
Free energy at 298.15 K (Hartree): -421.91274
Heat capacity at 298.15 K (cal/mol K): 31.411
Atomization energy at 0 K (kcal/mol): -1769.6061279411
Atomization energy at 298.15 K (kcal/mol): -1779.31431968
Atomization enthalpy at 298.15 K (kcal/mol): -1788.797235688
Atomization free energy at 298.15 K (kcal/mol): -1654.7669608691