Molecule SMILES: c1c(c([nH]c1N)N)C#N
Rotational constants A, B, C (GHz): 3.17459, 1.22133, 0.88679
Dipole moment mu (Debye): 5.8528
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.1912
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1229.5526
Zero-point vibrational energy (Hartree): 0.114884
Internal energy at 0 K (Hartree): -413.039929
Internal energy at 298.15 K (Hartree): -413.031227
Enthalpy at 298.15 K (Hartree): -413.030283
Free energy at 298.15 K (Hartree): -413.07316
Heat capacity at 298.15 K (cal/mol K): 32.042
Atomization energy at 0 K (kcal/mol): -1549.311563383
Atomization energy at 298.15 K (kcal/mol): -1557.18240877
Atomization enthalpy at 298.15 K (kcal/mol): -1565.479332768
Atomization free energy at 298.15 K (kcal/mol): -1446.674936325