Molecule SMILES: COC(CO)CC#N
Rotational constants A, B, C (GHz): 2.83322, 1.42649, 1.0586
Dipole moment mu (Debye): 3.7447
Isotropic polarizability alpha (Bohr^3): 65.08
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1113.2565
Zero-point vibrational energy (Hartree): 0.140649
Internal energy at 0 K (Hartree): -400.998882
Internal energy at 298.15 K (Hartree): -400.989691
Enthalpy at 298.15 K (Hartree): -400.988747
Free energy at 298.15 K (Hartree): -401.0334
Heat capacity at 298.15 K (cal/mol K): 31.677
Atomization energy at 0 K (kcal/mol): -1599.863060914
Atomization energy at 298.15 K (kcal/mol): -1609.2041598881
Atomization enthalpy at 298.15 K (kcal/mol): -1618.687703405
Atomization free energy at 298.15 K (kcal/mol): -1487.516987099