Molecule SMILES: CC1=CCC2C(O)C2C1
Rotational constants A, B, C (GHz): 2.57147, 1.40897, 1.28123
Dipole moment mu (Debye): 1.8772
Isotropic polarizability alpha (Bohr^3): 83.99
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1129.8612
Zero-point vibrational energy (Hartree): 0.183645
Internal energy at 0 K (Hartree): -387.095316
Internal energy at 298.15 K (Hartree): -387.08672
Enthalpy at 298.15 K (Hartree): -387.085776
Free energy at 298.15 K (Hartree): -387.128169
Heat capacity at 298.15 K (cal/mol K): 33.83
Atomization energy at 0 K (kcal/mol): -2041.4656170651
Atomization energy at 298.15 K (kcal/mol): -2054.7361773971
Atomization enthalpy at 298.15 K (kcal/mol): -2066.591077425
Atomization free energy at 298.15 K (kcal/mol): -1899.4553102931