Molecule SMILES: CC1(C)C2CC1CC2
Rotational constants A, B, C (GHz): 3.09083, 2.13467, 1.77295
Dipole moment mu (Debye): 0.06
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3583
Electronic spatial extent r2 (Bohr^2): 886.7775
Zero-point vibrational energy (Hartree): 0.202394
Internal energy at 0 K (Hartree): -313.066136
Internal energy at 298.15 K (Hartree): -313.058551
Enthalpy at 298.15 K (Hartree): -313.057606
Free energy at 298.15 K (Hartree): -313.097208
Heat capacity at 298.15 K (cal/mol K): 31.41
Atomization energy at 0 K (kcal/mol): -2063.336188242
Atomization energy at 298.15 K (kcal/mol): -2078.1297129171
Atomization enthalpy at 298.15 K (kcal/mol): -2090.57760895
Atomization free energy at 298.15 K (kcal/mol): -1916.2204682461