Molecule SMILES: CC1=CCCC2C(O)C12
Rotational constants A, B, C (GHz): 2.04203, 1.81003, 1.24058
Dipole moment mu (Debye): 1.5638
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1114.1898
Zero-point vibrational energy (Hartree): 0.183693
Internal energy at 0 K (Hartree): -387.094404
Internal energy at 298.15 K (Hartree): -387.085812
Enthalpy at 298.15 K (Hartree): -387.084868
Free energy at 298.15 K (Hartree): -387.127282
Heat capacity at 298.15 K (cal/mol K): 33.871
Atomization energy at 0 K (kcal/mol): -2040.8933288571
Atomization energy at 298.15 K (kcal/mol): -2054.1663992251
Atomization enthalpy at 298.15 K (kcal/mol): -2066.021299253
Atomization free energy at 298.15 K (kcal/mol): -1898.8987098101