Molecule SMILES: CC1CC23CCC12CC3
Rotational constants A, B, C (GHz): 2.45968, 1.61059, 1.4694
Dipole moment mu (Debye): 0.1021
Isotropic polarizability alpha (Bohr^3): 88.25
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1078.79
Zero-point vibrational energy (Hartree): 0.206516
Internal energy at 0 K (Hartree): -351.097635
Internal energy at 298.15 K (Hartree): -351.08932
Enthalpy at 298.15 K (Hartree): -351.088376
Free energy at 298.15 K (Hartree): -351.130196
Heat capacity at 298.15 K (cal/mol K): 34.026
Atomization energy at 0 K (kcal/mol): -2179.2540432851
Atomization energy at 298.15 K (kcal/mol): -2194.4786666431
Atomization enthalpy at 298.15 K (kcal/mol): -2207.519558681
Atomization free energy at 298.15 K (kcal/mol): -2023.9455657851