Molecule SMILES: CC1CC1C(C)(C)C
Rotational constants A, B, C (GHz): 2.88194, 1.48166, 1.32985
Dipole moment mu (Debye): 0.0785
Isotropic polarizability alpha (Bohr^3): 85.09
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3366
Electronic spatial extent r2 (Bohr^2): 1119.6065
Zero-point vibrational energy (Hartree): 0.221698
Internal energy at 0 K (Hartree): -314.267222
Internal energy at 298.15 K (Hartree): -314.257305
Enthalpy at 298.15 K (Hartree): -314.256361
Free energy at 298.15 K (Hartree): -314.301223
Heat capacity at 298.15 K (cal/mol K): 38.116
Atomization energy at 0 K (kcal/mol): -2189.176843102
Atomization energy at 298.15 K (kcal/mol): -2204.284122277
Atomization enthalpy at 298.15 K (kcal/mol): -2217.918637829
Atomization free energy at 298.15 K (kcal/mol): -2030.528135195