Molecule SMILES: CCC12CC3COC1C23
Rotational constants A, B, C (GHz): 3.43606, 1.27161, 1.19573
Dipole moment mu (Debye): 1.5733
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1156.1482
Zero-point vibrational energy (Hartree): 0.183955
Internal energy at 0 K (Hartree): -387.067366
Internal energy at 298.15 K (Hartree): -387.059387
Enthalpy at 298.15 K (Hartree): -387.058443
Free energy at 298.15 K (Hartree): -387.099897
Heat capacity at 298.15 K (cal/mol K): 31.638
Atomization energy at 0 K (kcal/mol): -2023.9267405151
Atomization energy at 298.15 K (kcal/mol): -2037.5844739001
Atomization enthalpy at 298.15 K (kcal/mol): -2049.439373928
Atomization free energy at 298.15 K (kcal/mol): -1881.7143758451