Molecule SMILES: O=CC1C2C1C1CCC21
Rotational constants A, B, C (GHz): 3.77431, 1.08605, 1.04215
Dipole moment mu (Debye): 3.4942
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1213.9109
Zero-point vibrational energy (Hartree): 0.160024
Internal energy at 0 K (Hartree): -385.845831
Internal energy at 298.15 K (Hartree): -385.838326
Enthalpy at 298.15 K (Hartree): -385.837381
Free energy at 298.15 K (Hartree): -385.877883
Heat capacity at 298.15 K (cal/mol K): 29.809
Atomization energy at 0 K (kcal/mol): -1885.254154114
Atomization energy at 298.15 K (kcal/mol): -1897.4322212771
Atomization enthalpy at 298.15 K (kcal/mol): -1908.100501786
Atomization free energy at 298.15 K (kcal/mol): -1756.1121744051