Molecule SMILES: OC(C#N)C1=CNC=C1
Rotational constants A, B, C (GHz): 3.32681, 1.19423, 0.9254
Dipole moment mu (Debye): 5.0173
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1195.6182
Zero-point vibrational energy (Hartree): 0.114052
Internal energy at 0 K (Hartree): -416.847129
Internal energy at 298.15 K (Hartree): -416.83897
Enthalpy at 298.15 K (Hartree): -416.838026
Free energy at 298.15 K (Hartree): -416.880696
Heat capacity at 298.15 K (cal/mol K): 29.949
Atomization energy at 0 K (kcal/mol): -1589.202938022
Atomization energy at 298.15 K (kcal/mol): -1597.415148305
Atomization enthalpy at 298.15 K (kcal/mol): -1605.712072303
Atomization free energy at 298.15 K (kcal/mol): -1487.137344154