Molecule SMILES: c1c(nn[nH]1)NC(=O)N
Rotational constants A, B, C (GHz): 5.26854, 1.0029, 0.8432
Dipole moment mu (Debye): 2.0505
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1260.2766
Zero-point vibrational energy (Hartree): 0.103512
Internal energy at 0 K (Hartree): -466.225429
Internal energy at 298.15 K (Hartree): -466.217606
Enthalpy at 298.15 K (Hartree): -466.216662
Free energy at 298.15 K (Hartree): -466.258318
Heat capacity at 298.15 K (cal/mol K): 28.834
Atomization energy at 0 K (kcal/mol): -1380.434458776
Atomization energy at 298.15 K (kcal/mol): -1387.967076812
Atomization enthalpy at 298.15 K (kcal/mol): -1395.671004805
Atomization free energy at 298.15 K (kcal/mol): -1283.704573935