Molecule SMILES: OC1C2CC1C1CC2C1
Rotational constants A, B, C (GHz): 3.29334, 1.52019, 1.4528
Dipole moment mu (Debye): 1.5694
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1001.9965
Zero-point vibrational energy (Hartree): 0.186662
Internal energy at 0 K (Hartree): -387.026678
Internal energy at 298.15 K (Hartree): -387.019777
Enthalpy at 298.15 K (Hartree): -387.018833
Free energy at 298.15 K (Hartree): -387.057426
Heat capacity at 298.15 K (cal/mol K): 30.142
Atomization energy at 0 K (kcal/mol): -1998.3946543231
Atomization energy at 298.15 K (kcal/mol): -2012.72884241
Atomization enthalpy at 298.15 K (kcal/mol): -2024.583742438
Atomization free energy at 298.15 K (kcal/mol): -1855.063441106