Molecule SMILES: CN1C(=N)OC=C1C#N
Rotational constants A, B, C (GHz): 3.41576, 1.35929, 0.97843
Dipole moment mu (Debye): 1.5896
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.1699
Electronic spatial extent r2 (Bohr^2): 1113.7721
Zero-point vibrational energy (Hartree): 0.101296
Internal energy at 0 K (Hartree): -432.900348
Internal energy at 298.15 K (Hartree): -432.891966
Enthalpy at 298.15 K (Hartree): -432.891022
Free energy at 298.15 K (Hartree): -432.934866
Heat capacity at 298.15 K (cal/mol K): 29.193
Atomization energy at 0 K (kcal/mol): -1473.994168149
Atomization energy at 298.15 K (kcal/mol): -1481.177263672
Atomization enthalpy at 298.15 K (kcal/mol): -1488.881191665
Atomization free energy at 298.15 K (kcal/mol): -1378.902709307