Molecule SMILES: c1(c(=O)[nH]nc(n1)N)N
Rotational constants A, B, C (GHz): 3.25687, 1.4794, 1.01819
Dipole moment mu (Debye): 2.4002
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.1658
Electronic spatial extent r2 (Bohr^2): 1076.664
Zero-point vibrational energy (Hartree): 0.104079
Internal energy at 0 K (Hartree): -466.243622
Internal energy at 298.15 K (Hartree): -466.235857
Enthalpy at 298.15 K (Hartree): -466.234913
Free energy at 298.15 K (Hartree): -466.275544
Heat capacity at 298.15 K (cal/mol K): 29.956
Atomization energy at 0 K (kcal/mol): -1391.850730013
Atomization energy at 298.15 K (kcal/mol): -1399.419743571
Atomization enthalpy at 298.15 K (kcal/mol): -1407.123671564
Atomization free energy at 298.15 K (kcal/mol): -1294.514043969