Molecule SMILES: OC1C2CCC1C1CC21
Rotational constants A, B, C (GHz): 2.70828, 1.69781, 1.54427
Dipole moment mu (Debye): 1.7057
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 981.957
Zero-point vibrational energy (Hartree): 0.186583
Internal energy at 0 K (Hartree): -387.087976
Internal energy at 298.15 K (Hartree): -387.080797
Enthalpy at 298.15 K (Hartree): -387.079853
Free energy at 298.15 K (Hartree): -387.118934
Heat capacity at 298.15 K (cal/mol K): 30.762
Atomization energy at 0 K (kcal/mol): -2036.8597010051
Atomization energy at 298.15 K (kcal/mol): -2051.0194415901
Atomization enthalpy at 298.15 K (kcal/mol): -2062.874341618
Atomization free energy at 298.15 K (kcal/mol): -1893.660264678