Molecule SMILES: OC1CC2CC1C1CC21
Rotational constants A, B, C (GHz): 2.77312, 1.70326, 1.48542
Dipole moment mu (Debye): 1.3757
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 989.7016
Zero-point vibrational energy (Hartree): 0.186573
Internal energy at 0 K (Hartree): -387.0895
Internal energy at 298.15 K (Hartree): -387.082392
Enthalpy at 298.15 K (Hartree): -387.081448
Free energy at 298.15 K (Hartree): -387.120512
Heat capacity at 298.15 K (cal/mol K): 30.514
Atomization energy at 0 K (kcal/mol): -2037.816024721
Atomization energy at 298.15 K (kcal/mol): -2052.0203184451
Atomization enthalpy at 298.15 K (kcal/mol): -2063.875218473
Atomization free energy at 298.15 K (kcal/mol): -1894.65047388