Molecule SMILES: OC1(CC1)C1CCC=C1
Rotational constants A, B, C (GHz): 2.9199, 1.32513, 1.13085
Dipole moment mu (Debye): 1.1628
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1170.1089
Zero-point vibrational energy (Hartree): 0.182544
Internal energy at 0 K (Hartree): -387.082285
Internal energy at 298.15 K (Hartree): -387.073385
Enthalpy at 298.15 K (Hartree): -387.07244
Free energy at 298.15 K (Hartree): -387.116103
Heat capacity at 298.15 K (cal/mol K): 34.223
Atomization energy at 0 K (kcal/mol): -2033.2885472861
Atomization energy at 298.15 K (kcal/mol): -2046.3683448821
Atomization enthalpy at 298.15 K (kcal/mol): -2058.222617401
Atomization free energy at 298.15 K (kcal/mol): -1891.883786699