Molecule SMILES: C(#N)c1nc([nH]n1)N
Rotational constants A, B, C (GHz): 7.04275, 1.38238, 1.15702
Dipole moment mu (Debye): 7.8542
Isotropic polarizability alpha (Bohr^3): 59.59
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 928.6222
Zero-point vibrational energy (Hartree): 0.075107
Internal energy at 0 K (Hartree): -389.798537
Internal energy at 298.15 K (Hartree): -389.79192
Enthalpy at 298.15 K (Hartree): -389.790976
Free energy at 298.15 K (Hartree): -389.829256
Heat capacity at 298.15 K (cal/mol K): 24.051
Atomization energy at 0 K (kcal/mol): -1153.422410373
Atomization energy at 298.15 K (kcal/mol): -1159.046146031
Atomization enthalpy at 298.15 K (kcal/mol): -1164.971713518
Atomization free energy at 298.15 K (kcal/mol): -1078.084934851