Molecule SMILES: COC1CC2CCC2=C1
Rotational constants A, B, C (GHz): 4.32427, 1.00556, 0.8915
Dipole moment mu (Debye): 0.8515
Isotropic polarizability alpha (Bohr^3): 87.26
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1374.2486
Zero-point vibrational energy (Hartree): 0.183172
Internal energy at 0 K (Hartree): -387.06352
Internal energy at 298.15 K (Hartree): -387.055018
Enthalpy at 298.15 K (Hartree): -387.054073
Free energy at 298.15 K (Hartree): -387.096864
Heat capacity at 298.15 K (cal/mol K): 32.663
Atomization energy at 0 K (kcal/mol): -2021.513340901
Atomization energy at 298.15 K (kcal/mol): -2034.8428870791
Atomization enthalpy at 298.15 K (kcal/mol): -2046.697159598
Atomization free energy at 298.15 K (kcal/mol): -1879.8111410481