Molecule SMILES: CNC(=N)c1ccno1
Rotational constants A, B, C (GHz): 4.37055, 1.07213, 0.86566
Dipole moment mu (Debye): 0.7106
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1289.028
Zero-point vibrational energy (Hartree): 0.1249
Internal energy at 0 K (Hartree): -434.066949
Internal energy at 298.15 K (Hartree): -434.058169
Enthalpy at 298.15 K (Hartree): -434.057224
Free energy at 298.15 K (Hartree): -434.102069
Heat capacity at 298.15 K (cal/mol K): 30.516
Atomization energy at 0 K (kcal/mol): -1578.1951751441
Atomization energy at 298.15 K (kcal/mol): -1586.9056275731
Atomization enthalpy at 298.15 K (kcal/mol): -1595.794920067
Atomization free energy at 298.15 K (kcal/mol): -1470.110514948