Molecule SMILES: c1c[nH]nc1NC=N
Rotational constants A, B, C (GHz): 5.92279, 1.45509, 1.16811
Dipole moment mu (Debye): 1.265
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 958.8304
Zero-point vibrational energy (Hartree): 0.110728
Internal energy at 0 K (Hartree): -374.92573
Internal energy at 298.15 K (Hartree): -374.918845
Enthalpy at 298.15 K (Hartree): -374.917901
Free energy at 298.15 K (Hartree): -374.957066
Heat capacity at 298.15 K (cal/mol K): 25.587
Atomization energy at 0 K (kcal/mol): -1381.49871404
Atomization energy at 298.15 K (kcal/mol): -1389.620563027
Atomization enthalpy at 298.15 K (kcal/mol): -1397.325118529
Atomization free energy at 298.15 K (kcal/mol): -1286.800075832