Molecule SMILES: CNc1nn(c(=O)o1)C
Rotational constants A, B, C (GHz): 3.65866, 1.17786, 0.90794
Dipole moment mu (Debye): 3.7123
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1257.6463
Zero-point vibrational energy (Hartree): 0.124644
Internal energy at 0 K (Hartree): -471.24451
Internal energy at 298.15 K (Hartree): -471.235531
Enthalpy at 298.15 K (Hartree): -471.234587
Free energy at 298.15 K (Hartree): -471.27875
Heat capacity at 298.15 K (cal/mol K): 31.127
Atomization energy at 0 K (kcal/mol): -1552.94044793
Atomization energy at 298.15 K (kcal/mol): -1561.525398559
Atomization enthalpy at 298.15 K (kcal/mol): -1570.415318562
Atomization free energy at 298.15 K (kcal/mol): -1444.047556142