Molecule SMILES: CC1CC(C)C1(C)C
Rotational constants A, B, C (GHz): 2.47218, 1.77121, 1.42831
Dipole moment mu (Debye): 0.0667
Isotropic polarizability alpha (Bohr^3): 84.93
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3506
Electronic spatial extent r2 (Bohr^2): 1071.1175
Zero-point vibrational energy (Hartree): 0.221765
Internal energy at 0 K (Hartree): -314.279853
Internal energy at 298.15 K (Hartree): -314.270115
Enthalpy at 298.15 K (Hartree): -314.269171
Free energy at 298.15 K (Hartree): -314.313148
Heat capacity at 298.15 K (cal/mol K): 37.573
Atomization energy at 0 K (kcal/mol): -2197.102909281
Atomization energy at 298.15 K (kcal/mol): -2212.322512567
Atomization enthalpy at 298.15 K (kcal/mol): -2225.957028119
Atomization free energy at 298.15 K (kcal/mol): -2038.0111800201