Molecule SMILES: CC(C)C12OC1CC2C
Rotational constants A, B, C (GHz): 2.51029, 1.39332, 1.06796
Dipole moment mu (Debye): 1.7277
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1254.7296
Zero-point vibrational energy (Hartree): 0.203867
Internal energy at 0 K (Hartree): -388.270599
Internal energy at 298.15 K (Hartree): -388.260725
Enthalpy at 298.15 K (Hartree): -388.25978
Free energy at 298.15 K (Hartree): -388.305165
Heat capacity at 298.15 K (cal/mol K): 37.512
Atomization energy at 0 K (kcal/mol): -2151.1146571981
Atomization energy at 298.15 K (kcal/mol): -2165.360366516
Atomization enthalpy at 298.15 K (kcal/mol): -2178.400631045
Atomization free energy at 298.15 K (kcal/mol): -1996.808311571