Molecule SMILES: OC1CC2COCC=C12
Rotational constants A, B, C (GHz): 3.27643, 1.32434, 1.02536
Dipole moment mu (Debye): 2.0685
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1165.1488
Zero-point vibrational energy (Hartree): 0.160619
Internal energy at 0 K (Hartree): -423.005997
Internal energy at 298.15 K (Hartree): -422.998103
Enthalpy at 298.15 K (Hartree): -422.997158
Free energy at 298.15 K (Hartree): -423.03826
Heat capacity at 298.15 K (cal/mol K): 30.994
Atomization energy at 0 K (kcal/mol): -1849.083907845
Atomization energy at 298.15 K (kcal/mol): -1861.017246498
Atomization enthalpy at 298.15 K (kcal/mol): -1871.685527007
Atomization free energy at 298.15 K (kcal/mol): -1719.818308863