Molecule SMILES: NC1=CC(=N)OC1C#C
Rotational constants A, B, C (GHz): 2.70777, 1.41847, 1.003
Dipole moment mu (Debye): 4.9958
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1142.8379
Zero-point vibrational energy (Hartree): 0.112675
Internal energy at 0 K (Hartree): -416.795733
Internal energy at 298.15 K (Hartree): -416.787544
Enthalpy at 298.15 K (Hartree): -416.786599
Free energy at 298.15 K (Hartree): -416.828462
Heat capacity at 298.15 K (cal/mol K): 31.336
Atomization energy at 0 K (kcal/mol): -1556.951485458
Atomization energy at 298.15 K (kcal/mol): -1565.144870471
Atomization enthalpy at 298.15 K (kcal/mol): -1573.44116696
Atomization free energy at 298.15 K (kcal/mol): -1454.360039048