Molecule SMILES: c1c([nH]c(n1)C#N)N
Rotational constants A, B, C (GHz): 6.52365, 1.36524, 1.13155
Dipole moment mu (Debye): 6.9196
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 959.5464
Zero-point vibrational energy (Hartree): 0.086534
Internal energy at 0 K (Hartree): -373.748836
Internal energy at 298.15 K (Hartree): -373.741955
Enthalpy at 298.15 K (Hartree): -373.741011
Free energy at 298.15 K (Hartree): -373.779884
Heat capacity at 298.15 K (cal/mol K): 25.114
Atomization energy at 0 K (kcal/mol): -1270.838756908
Atomization energy at 298.15 K (kcal/mol): -1277.186010443
Atomization enthalpy at 298.15 K (kcal/mol): -1283.704573935
Atomization free energy at 298.15 K (kcal/mol): -1189.33035788