Molecule SMILES: OC12CC(C1)C1CC1C2
Rotational constants A, B, C (GHz): 3.02924, 1.59077, 1.354
Dipole moment mu (Debye): 1.3337
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1025.6061
Zero-point vibrational energy (Hartree): 0.185206
Internal energy at 0 K (Hartree): -387.078083
Internal energy at 298.15 K (Hartree): -387.070748
Enthalpy at 298.15 K (Hartree): -387.069804
Free energy at 298.15 K (Hartree): -387.109105
Heat capacity at 298.15 K (cal/mol K): 31.683
Atomization energy at 0 K (kcal/mol): -2030.651754468
Atomization energy at 298.15 K (kcal/mol): -2044.713603649
Atomization enthalpy at 298.15 K (kcal/mol): -2056.568503677
Atomization free energy at 298.15 K (kcal/mol): -1887.4924787171