Molecule SMILES: CNc1c[nH]nc1N
Rotational constants A, B, C (GHz): 3.4078, 1.84034, 1.21002
Dipole moment mu (Debye): 1.6652
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.1782
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 969.1695
Zero-point vibrational energy (Hartree): 0.132843
Internal energy at 0 K (Hartree): -376.10817
Internal energy at 298.15 K (Hartree): -376.100051
Enthalpy at 298.15 K (Hartree): -376.099106
Free energy at 298.15 K (Hartree): -376.14057
Heat capacity at 298.15 K (cal/mol K): 29.718
Atomization energy at 0 K (kcal/mol): -1495.638836086
Atomization energy at 298.15 K (kcal/mol): -1504.763444455
Atomization enthalpy at 298.15 K (kcal/mol): -1513.653364458
Atomization free energy at 298.15 K (kcal/mol): -1388.236905682