Molecule SMILES: OCC12CC(C#N)C1O2
Rotational constants A, B, C (GHz): 4.72513, 0.92723, 0.90745
Dipole moment mu (Debye): 4.3265
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1285.1208
Zero-point vibrational energy (Hartree): 0.123591
Internal energy at 0 K (Hartree): -437.852543
Internal energy at 298.15 K (Hartree): -437.844138
Enthalpy at 298.15 K (Hartree): -437.843194
Free energy at 298.15 K (Hartree): -437.886178
Heat capacity at 298.15 K (cal/mol K): 30.59
Atomization energy at 0 K (kcal/mol): -1604.5285903291
Atomization energy at 298.15 K (kcal/mol): -1613.4749861421
Atomization enthalpy at 298.15 K (kcal/mol): -1622.364906145
Atomization free energy at 298.15 K (kcal/mol): -1495.8722694341