Molecule SMILES: CNCc1nc(on1)N
Rotational constants A, B, C (GHz): 4.98208, 0.90276, 0.82765
Dipole moment mu (Debye): 3.1769
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1397.536
Zero-point vibrational energy (Hartree): 0.137143
Internal energy at 0 K (Hartree): -451.323887
Internal energy at 298.15 K (Hartree): -451.315043
Enthalpy at 298.15 K (Hartree): -451.314098
Free energy at 298.15 K (Hartree): -451.357992
Heat capacity at 298.15 K (cal/mol K): 32.017
Atomization energy at 0 K (kcal/mol): -1590.479291328
Atomization energy at 298.15 K (kcal/mol): -1600.037508416
Atomization enthalpy at 298.15 K (kcal/mol): -1609.519796915
Atomization free energy at 298.15 K (kcal/mol): -1474.764121692