Molecule SMILES: OC12CC3CC1CC3C2
Rotational constants A, B, C (GHz): 2.56026, 1.88314, 1.77035
Dipole moment mu (Debye): 1.3048
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 924.7971
Zero-point vibrational energy (Hartree): 0.187491
Internal energy at 0 K (Hartree): -387.088623
Internal energy at 298.15 K (Hartree): -387.082046
Enthalpy at 298.15 K (Hartree): -387.081102
Free energy at 298.15 K (Hartree): -387.118977
Heat capacity at 298.15 K (cal/mol K): 29.422
Atomization energy at 0 K (kcal/mol): -2037.265699328
Atomization energy at 298.15 K (kcal/mol): -2051.803200331
Atomization enthalpy at 298.15 K (kcal/mol): -2063.658100359
Atomization free energy at 298.15 K (kcal/mol): -1893.687247565