Molecule SMILES: CCC1C2C=CCC12O
Rotational constants A, B, C (GHz): 2.32502, 1.42146, 1.13173
Dipole moment mu (Debye): 1.1936
Isotropic polarizability alpha (Bohr^3): 83.29
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1198.8009
Zero-point vibrational energy (Hartree): 0.182379
Internal energy at 0 K (Hartree): -387.088544
Internal energy at 298.15 K (Hartree): -387.079685
Enthalpy at 298.15 K (Hartree): -387.078741
Free energy at 298.15 K (Hartree): -387.121887
Heat capacity at 298.15 K (cal/mol K): 34.693
Atomization energy at 0 K (kcal/mol): -2037.2161261171
Atomization energy at 298.15 K (kcal/mol): -2050.3216515821
Atomization enthalpy at 298.15 K (kcal/mol): -2062.17655161
Atomization free energy at 298.15 K (kcal/mol): -1895.5132987551