Molecule SMILES: CC1=CCC(O)C1=O
Rotational constants A, B, C (GHz): 3.37283, 1.91497, 1.27688
Dipole moment mu (Debye): 2.96
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 936.2174
Zero-point vibrational energy (Hartree): 0.130154
Internal energy at 0 K (Hartree): -383.781981
Internal energy at 298.15 K (Hartree): -383.774133
Enthalpy at 298.15 K (Hartree): -383.773188
Free energy at 298.15 K (Hartree): -383.81426
Heat capacity at 298.15 K (cal/mol K): 28.714
Atomization energy at 0 K (kcal/mol): -1612.702522563
Atomization energy at 298.15 K (kcal/mol): -1621.9984408891
Atomization enthalpy at 298.15 K (kcal/mol): -1630.888360892
Atomization free energy at 298.15 K (kcal/mol): -1505.945043902