Molecule SMILES: O=CC1CC2C3CC1C23
Rotational constants A, B, C (GHz): 3.77511, 1.26126, 1.13532
Dipole moment mu (Debye): 3.0765
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1107.9367
Zero-point vibrational energy (Hartree): 0.161137
Internal energy at 0 K (Hartree): -385.879377
Internal energy at 298.15 K (Hartree): -385.872083
Enthalpy at 298.15 K (Hartree): -385.871138
Free energy at 298.15 K (Hartree): -385.91153
Heat capacity at 298.15 K (cal/mol K): 28.974
Atomization energy at 0 K (kcal/mol): -1906.304571028
Atomization energy at 298.15 K (kcal/mol): -1918.61504259
Atomization enthalpy at 298.15 K (kcal/mol): -1929.283323099
Atomization free energy at 298.15 K (kcal/mol): -1777.225969728