Molecule SMILES: CNC=Nc1n[nH]nn1
Rotational constants A, B, C (GHz): 6.55715, 0.82678, 0.73758
Dipole moment mu (Debye): 2.7379
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1463.3889
Zero-point vibrational energy (Hartree): 0.114348
Internal energy at 0 K (Hartree): -446.298006
Internal energy at 298.15 K (Hartree): -446.289383
Enthalpy at 298.15 K (Hartree): -446.288438
Free energy at 298.15 K (Hartree): -446.333326
Heat capacity at 298.15 K (cal/mol K): 28.956
Atomization energy at 0 K (kcal/mol): -1413.706240974
Atomization energy at 298.15 K (kcal/mol): -1421.625404554
Atomization enthalpy at 298.15 K (kcal/mol): -1429.921701043
Atomization free energy at 298.15 K (kcal/mol): -1311.764266379