Molecule SMILES: c1c(c(c(o1)N)N)C#N
Rotational constants A, B, C (GHz): 3.40736, 1.27495, 0.93341
Dipole moment mu (Debye): 4.8811
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1159.7741
Zero-point vibrational energy (Hartree): 0.102517
Internal energy at 0 K (Hartree): -432.904148
Internal energy at 298.15 K (Hartree): -432.895922
Enthalpy at 298.15 K (Hartree): -432.894977
Free energy at 298.15 K (Hartree): -432.936783
Heat capacity at 298.15 K (cal/mol K): 30.617
Atomization energy at 0 K (kcal/mol): -1476.378702349
Atomization energy at 298.15 K (kcal/mol): -1483.659689276
Atomization enthalpy at 298.15 K (kcal/mol): -1491.36298976
Atomization free energy at 298.15 K (kcal/mol): -1380.10564406