Molecule SMILES: OC1(COC1=N)C#N
Rotational constants A, B, C (GHz): 3.00526, 1.816, 1.69379
Dipole moment mu (Debye): 3.0663
Isotropic polarizability alpha (Bohr^3): 56.17
HOMO energy (Hartree): -0.2958
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 811.8612
Zero-point vibrational energy (Hartree): 0.083088
Internal energy at 0 K (Hartree): -414.649984
Internal energy at 298.15 K (Hartree): -414.642585
Enthalpy at 298.15 K (Hartree): -414.64164
Free energy at 298.15 K (Hartree): -414.681834
Heat capacity at 298.15 K (cal/mol K): 26.15
Atomization energy at 0 K (kcal/mol): -1233.0074943161
Atomization energy at 298.15 K (kcal/mol): -1239.029698189
Atomization enthalpy at 298.15 K (kcal/mol): -1245.547634172
Atomization free energy at 298.15 K (kcal/mol): -1152.106524