Molecule SMILES: CC12CC(CC1)C21CC1
Rotational constants A, B, C (GHz): 2.20298, 1.82742, 1.45292
Dipole moment mu (Debye): 0.1086
Isotropic polarizability alpha (Bohr^3): 89.25
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3501
Electronic spatial extent r2 (Bohr^2): 1065.1486
Zero-point vibrational energy (Hartree): 0.207364
Internal energy at 0 K (Hartree): -351.140627
Internal energy at 298.15 K (Hartree): -351.132424
Enthalpy at 298.15 K (Hartree): -351.131479
Free energy at 298.15 K (Hartree): -351.17259
Heat capacity at 298.15 K (cal/mol K): 34.046
Atomization energy at 0 K (kcal/mol): -2206.231910213
Atomization energy at 298.15 K (kcal/mol): -2221.5268145791
Atomization enthalpy at 298.15 K (kcal/mol): -2234.567079108
Atomization free energy at 298.15 K (kcal/mol): -2050.5481823311