Molecule SMILES: Cc1nc(on1)C(=N)N
Rotational constants A, B, C (GHz): 4.26195, 1.1261, 0.89672
Dipole moment mu (Debye): 4.2428
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1246.4296
Zero-point vibrational energy (Hartree): 0.113176
Internal energy at 0 K (Hartree): -450.144625
Internal energy at 298.15 K (Hartree): -450.136275
Enthalpy at 298.15 K (Hartree): -450.135331
Free energy at 298.15 K (Hartree): -450.17791
Heat capacity at 298.15 K (cal/mol K): 30.314
Atomization energy at 0 K (kcal/mol): -1478.333392884
Atomization energy at 298.15 K (kcal/mol): -1486.42449393
Atomization enthalpy at 298.15 K (kcal/mol): -1494.721417928
Atomization free energy at 298.15 K (kcal/mol): -1375.47462764