Molecule SMILES: OC1C2CC2C2CC1C2
Rotational constants A, B, C (GHz): 2.33751, 2.00102, 1.453
Dipole moment mu (Debye): 1.3627
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 987.1663
Zero-point vibrational energy (Hartree): 0.185998
Internal energy at 0 K (Hartree): -387.0701
Internal energy at 298.15 K (Hartree): -387.062851
Enthalpy at 298.15 K (Hartree): -387.061907
Free energy at 298.15 K (Hartree): -387.10123
Heat capacity at 298.15 K (cal/mol K): 30.925
Atomization energy at 0 K (kcal/mol): -2025.6423501211
Atomization energy at 298.15 K (kcal/mol): -2039.7581650761
Atomization enthalpy at 298.15 K (kcal/mol): -2051.613065104
Atomization free energy at 298.15 K (kcal/mol): -1882.5508453421