Molecule SMILES: OC1C2C3C=CC1C23O
Rotational constants A, B, C (GHz): 2.72592, 1.74687, 1.47124
Dipole moment mu (Debye): 2.3261
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 935.916
Zero-point vibrational energy (Hartree): 0.136958
Internal energy at 0 K (Hartree): -421.791091
Internal energy at 298.15 K (Hartree): -421.783922
Enthalpy at 298.15 K (Hartree): -421.782978
Free energy at 298.15 K (Hartree): -421.822125
Heat capacity at 298.15 K (cal/mol K): 29.835
Atomization energy at 0 K (kcal/mol): -1714.5710786051
Atomization energy at 298.15 K (kcal/mol): -1725.1822557951
Atomization enthalpy at 298.15 K (kcal/mol): -1734.665171803
Atomization free energy at 298.15 K (kcal/mol): -1597.9052328341