Molecule SMILES: OC12CC1(CC2)C1CC1
Rotational constants A, B, C (GHz): 2.86071, 1.3017, 1.07354
Dipole moment mu (Debye): 0.9982
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1210.6204
Zero-point vibrational energy (Hartree): 0.182353
Internal energy at 0 K (Hartree): -387.045107
Internal energy at 298.15 K (Hartree): -387.036356
Enthalpy at 298.15 K (Hartree): -387.035411
Free energy at 298.15 K (Hartree): -387.078691
Heat capacity at 298.15 K (cal/mol K): 34.249
Atomization energy at 0 K (kcal/mol): -2009.959017684
Atomization energy at 298.15 K (kcal/mol): -2023.1323141211
Atomization enthalpy at 298.15 K (kcal/mol): -2034.98658664
Atomization free energy at 298.15 K (kcal/mol): -1868.407419991