Molecule SMILES: OC1C2CC1(C)C21CC1
Rotational constants A, B, C (GHz): 2.64035, 1.42431, 1.26658
Dipole moment mu (Debye): 1.4212
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1120.8168
Zero-point vibrational energy (Hartree): 0.18163
Internal energy at 0 K (Hartree): -387.023711
Internal energy at 298.15 K (Hartree): -387.01495
Enthalpy at 298.15 K (Hartree): -387.014006
Free energy at 298.15 K (Hartree): -387.056419
Heat capacity at 298.15 K (cal/mol K): 34.832
Atomization energy at 0 K (kcal/mol): -1996.53283512
Atomization energy at 298.15 K (kcal/mol): -2009.699856467
Atomization enthalpy at 298.15 K (kcal/mol): -2021.554756495
Atomization free energy at 298.15 K (kcal/mol): -1854.4315395431