Molecule SMILES: CC(C)C12CC1CC=C2
Rotational constants A, B, C (GHz): 3.02587, 1.25755, 1.08068
Dipole moment mu (Debye): 0.2211
Isotropic polarizability alpha (Bohr^3): 90.41
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1251.0004
Zero-point vibrational energy (Hartree): 0.206082
Internal energy at 0 K (Hartree): -351.162392
Internal energy at 298.15 K (Hartree): -351.153362
Enthalpy at 298.15 K (Hartree): -351.152418
Free energy at 298.15 K (Hartree): -351.195841
Heat capacity at 298.15 K (cal/mol K): 35.812
Atomization energy at 0 K (kcal/mol): -2219.8896435981
Atomization energy at 298.15 K (kcal/mol): -2234.6655980211
Atomization enthalpy at 298.15 K (kcal/mol): -2247.706490059
Atomization free energy at 298.15 K (kcal/mol): -2065.13839409