Molecule SMILES: CC1=CCC(O)C1C=O
Rotational constants A, B, C (GHz): 2.07194, 1.77531, 1.10503
Dipole moment mu (Debye): 2.6204
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1130.3703
Zero-point vibrational energy (Hartree): 0.157935
Internal energy at 0 K (Hartree): -423.051153
Internal energy at 298.15 K (Hartree): -423.042076
Enthalpy at 298.15 K (Hartree): -423.041132
Free energy at 298.15 K (Hartree): -423.085115
Heat capacity at 298.15 K (cal/mol K): 33.66
Atomization energy at 0 K (kcal/mol): -1877.4197042491
Atomization energy at 298.15 K (kcal/mol): -1888.6106997551
Atomization enthalpy at 298.15 K (kcal/mol): -1899.279607773
Atomization free energy at 298.15 K (kcal/mol): -1749.220243058