Molecule SMILES: OC12C=CC3C1C2C3=O
Rotational constants A, B, C (GHz): 3.21094, 1.6671, 1.3484
Dipole moment mu (Debye): 2.4808
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 930.5277
Zero-point vibrational energy (Hartree): 0.112551
Internal energy at 0 K (Hartree): -420.607892
Internal energy at 298.15 K (Hartree): -420.601025
Enthalpy at 298.15 K (Hartree): -420.60008
Free energy at 298.15 K (Hartree): -420.638806
Heat capacity at 298.15 K (cal/mol K): 28.025
Atomization energy at 0 K (kcal/mol): -1599.9546772281
Atomization energy at 298.15 K (kcal/mol): -1608.9782566481
Atomization enthalpy at 298.15 K (kcal/mol): -1617.274553137
Atomization free energy at 298.15 K (kcal/mol): -1496.584492149