Molecule SMILES: CC(C)C12CC1C=CC2
Rotational constants A, B, C (GHz): 3.03092, 1.28015, 1.07662
Dipole moment mu (Debye): 0.2832
Isotropic polarizability alpha (Bohr^3): 89.77
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1239.7204
Zero-point vibrational energy (Hartree): 0.206071
Internal energy at 0 K (Hartree): -351.162041
Internal energy at 298.15 K (Hartree): -351.15304
Enthalpy at 298.15 K (Hartree): -351.152096
Free energy at 298.15 K (Hartree): -351.195465
Heat capacity at 298.15 K (cal/mol K): 35.779
Atomization energy at 0 K (kcal/mol): -2219.669387939
Atomization energy at 298.15 K (kcal/mol): -2234.4635401231
Atomization enthalpy at 298.15 K (kcal/mol): -2247.504432161
Atomization free energy at 298.15 K (kcal/mol): -2064.9024507061