Molecule SMILES: OC12C=CC(C=C1)C2=O
Rotational constants A, B, C (GHz): 2.35563, 1.99039, 1.76528
Dipole moment mu (Debye): 3.7343
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 862.4656
Zero-point vibrational energy (Hartree): 0.112108
Internal energy at 0 K (Hartree): -420.629163
Internal energy at 298.15 K (Hartree): -420.621769
Enthalpy at 298.15 K (Hartree): -420.620824
Free energy at 298.15 K (Hartree): -420.661415
Heat capacity at 298.15 K (cal/mol K): 28.815
Atomization energy at 0 K (kcal/mol): -1613.3024211671
Atomization energy at 298.15 K (kcal/mol): -1621.995303344
Atomization enthalpy at 298.15 K (kcal/mol): -1630.291599833
Atomization free energy at 298.15 K (kcal/mol): -1510.77184313