Molecule SMILES: CC(C)C12CC1CCO2
Rotational constants A, B, C (GHz): 2.9632, 1.28804, 1.08011
Dipole moment mu (Debye): 1.199
Isotropic polarizability alpha (Bohr^3): 84.93
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1245.6872
Zero-point vibrational energy (Hartree): 0.205917
Internal energy at 0 K (Hartree): -388.291595
Internal energy at 298.15 K (Hartree): -388.282402
Enthalpy at 298.15 K (Hartree): -388.281458
Free energy at 298.15 K (Hartree): -388.325294
Heat capacity at 298.15 K (cal/mol K): 35.875
Atomization energy at 0 K (kcal/mol): -2164.289836162
Atomization energy at 298.15 K (kcal/mol): -2178.9628791091
Atomization enthalpy at 298.15 K (kcal/mol): -2192.003771147
Atomization free energy at 298.15 K (kcal/mol): -2009.4394402321