Molecule SMILES: CC(C)C1C2CC1(C)C2
Rotational constants A, B, C (GHz): 2.45489, 1.30868, 1.02222
Dipole moment mu (Debye): 0.2169
Isotropic polarizability alpha (Bohr^3): 93.57
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3678
Electronic spatial extent r2 (Bohr^2): 1326.7368
Zero-point vibrational energy (Hartree): 0.22862
Internal energy at 0 K (Hartree): -352.320914
Internal energy at 298.15 K (Hartree): -352.311233
Enthalpy at 298.15 K (Hartree): -352.310289
Free energy at 298.15 K (Hartree): -352.354997
Heat capacity at 298.15 K (cal/mol K): 38.069
Atomization energy at 0 K (kcal/mol): -2319.0210053821
Atomization energy at 298.15 K (kcal/mol): -2335.1655569341
Atomization enthalpy at 298.15 K (kcal/mol): -2349.392440982
Atomization free energy at 298.15 K (kcal/mol): -2151.2966348081