Molecule SMILES: OC1(COC=NC1)C#N
Rotational constants A, B, C (GHz): 2.41172, 1.53506, 1.41035
Dipole moment mu (Debye): 3.41
Isotropic polarizability alpha (Bohr^3): 65.43
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 982.7649
Zero-point vibrational energy (Hartree): 0.113241
Internal energy at 0 K (Hartree): -453.956643
Internal energy at 298.15 K (Hartree): -453.948606
Enthalpy at 298.15 K (Hartree): -453.947662
Free energy at 298.15 K (Hartree): -453.989215
Heat capacity at 298.15 K (cal/mol K): 29.617
Atomization energy at 0 K (kcal/mol): -1521.248105885
Atomization energy at 298.15 K (kcal/mol): -1529.536244757
Atomization enthalpy at 298.15 K (kcal/mol): -1537.833168755
Atomization free energy at 298.15 K (kcal/mol): -1418.30211689