Molecule SMILES: OC12CC1C1C3CC1C23
Rotational constants A, B, C (GHz): 3.61607, 1.58489, 1.39813
Dipole moment mu (Debye): 1.3948
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 972.8195
Zero-point vibrational energy (Hartree): 0.161338
Internal energy at 0 K (Hartree): -385.822599
Internal energy at 298.15 K (Hartree): -385.815899
Enthalpy at 298.15 K (Hartree): -385.814955
Free energy at 298.15 K (Hartree): -385.853126
Heat capacity at 298.15 K (cal/mol K): 29.008
Atomization energy at 0 K (kcal/mol): -1870.6758650261
Atomization energy at 298.15 K (kcal/mol): -1883.3590769341
Atomization enthalpy at 298.15 K (kcal/mol): -1894.027984952
Atomization free energy at 298.15 K (kcal/mol): -1740.576934092