Molecule SMILES: CNc1c[nH]nc1NC
Rotational constants A, B, C (GHz): 2.1984, 1.45122, 0.93038
Dipole moment mu (Debye): 1.3142
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.1871
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1286.6496
Zero-point vibrational energy (Hartree): 0.160892
Internal energy at 0 K (Hartree): -415.385554
Internal energy at 298.15 K (Hartree): -415.375962
Enthalpy at 298.15 K (Hartree): -415.375018
Free energy at 298.15 K (Hartree): -415.420838
Heat capacity at 298.15 K (cal/mol K): 34.325
Atomization energy at 0 K (kcal/mol): -1765.50912168
Atomization energy at 298.15 K (kcal/mol): -1776.375695033
Atomization enthalpy at 298.15 K (kcal/mol): -1787.044603051
Atomization free energy at 298.15 K (kcal/mol): -1637.418847055