Molecule SMILES: CC(C)C12CC1C1CC21
Rotational constants A, B, C (GHz): 3.11644, 1.25792, 1.08632
Dipole moment mu (Debye): 0.4187
Isotropic polarizability alpha (Bohr^3): 88.61
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1242.7441
Zero-point vibrational energy (Hartree): 0.205262
Internal energy at 0 K (Hartree): -351.091216
Internal energy at 298.15 K (Hartree): -351.08227
Enthalpy at 298.15 K (Hartree): -351.081326
Free energy at 298.15 K (Hartree): -351.124443
Heat capacity at 298.15 K (cal/mol K): 35.936
Atomization energy at 0 K (kcal/mol): -2175.226063014
Atomization energy at 298.15 K (kcal/mol): -2190.0547281931
Atomization enthalpy at 298.15 K (kcal/mol): -2203.095620231
Atomization free energy at 298.15 K (kcal/mol): -2020.335506508