Molecule SMILES: c1c(ncnc1O)C#N
Rotational constants A, B, C (GHz): 3.84904, 1.22544, 0.92951
Dipole moment mu (Debye): 4.4924
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2896
LUMO energy (Hartree): -0.0829
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1128.7794
Zero-point vibrational energy (Hartree): 0.080296
Internal energy at 0 K (Hartree): -431.743024
Internal energy at 298.15 K (Hartree): -431.736228
Enthalpy at 298.15 K (Hartree): -431.735283
Free energy at 298.15 K (Hartree): -431.774523
Heat capacity at 298.15 K (cal/mol K): 25.195
Atomization energy at 0 K (kcal/mol): -1375.614562147
Atomization energy at 298.15 K (kcal/mol): -1382.015781456
Atomization enthalpy at 298.15 K (kcal/mol): -1388.53308993
Atomization free energy at 298.15 K (kcal/mol): -1291.999615406