Molecule SMILES: OC12CC(C1)CC21CC1
Rotational constants A, B, C (GHz): 2.50545, 1.82131, 1.41179
Dipole moment mu (Debye): 1.4666
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1014.0604
Zero-point vibrational energy (Hartree): 0.184165
Internal energy at 0 K (Hartree): -387.070147
Internal energy at 298.15 K (Hartree): -387.062415
Enthalpy at 298.15 K (Hartree): -387.061471
Free energy at 298.15 K (Hartree): -387.101692
Heat capacity at 298.15 K (cal/mol K): 32.542
Atomization energy at 0 K (kcal/mol): -2025.6718430441
Atomization energy at 298.15 K (kcal/mol): -2039.484571152
Atomization enthalpy at 298.15 K (kcal/mol): -2051.33947118
Atomization free energy at 298.15 K (kcal/mol): -1882.8407545