Molecule SMILES: CC1C(C)C2(C)CC12C
Rotational constants A, B, C (GHz): 1.92153, 1.70467, 1.11014
Dipole moment mu (Debye): 0.305
Isotropic polarizability alpha (Bohr^3): 93.07
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1262.5594
Zero-point vibrational energy (Hartree): 0.227084
Internal energy at 0 K (Hartree): -352.349867
Internal energy at 298.15 K (Hartree): -352.339384
Enthalpy at 298.15 K (Hartree): -352.33844
Free energy at 298.15 K (Hartree): -352.384188
Heat capacity at 298.15 K (cal/mol K): 40.324
Atomization energy at 0 K (kcal/mol): -2337.1892734591
Atomization energy at 298.15 K (kcal/mol): -2352.8305627931
Atomization enthalpy at 298.15 K (kcal/mol): -2367.057446841
Atomization free energy at 298.15 K (kcal/mol): -2169.6142500271