Molecule SMILES: CC(C)C1CC1(C)C
Rotational constants A, B, C (GHz): 3.11181, 1.3032, 1.17157
Dipole moment mu (Debye): 0.1034
Isotropic polarizability alpha (Bohr^3): 85.87
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3379
Electronic spatial extent r2 (Bohr^2): 1213.1308
Zero-point vibrational energy (Hartree): 0.221334
Internal energy at 0 K (Hartree): -314.276964
Internal energy at 298.15 K (Hartree): -314.266862
Enthalpy at 298.15 K (Hartree): -314.265918
Free energy at 298.15 K (Hartree): -314.311072
Heat capacity at 298.15 K (cal/mol K): 38.244
Atomization energy at 0 K (kcal/mol): -2195.2900357801
Atomization energy at 298.15 K (kcal/mol): -2210.2812257901
Atomization enthalpy at 298.15 K (kcal/mol): -2223.915741342
Atomization free energy at 298.15 K (kcal/mol): -2036.7084713361