Molecule SMILES: NC1=NNC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.26178, 1.47104, 1.01462
Dipole moment mu (Debye): 2.7585
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.1641
Electronic spatial extent r2 (Bohr^2): 1079.727
Zero-point vibrational energy (Hartree): 0.103634
Internal energy at 0 K (Hartree): -466.229205
Internal energy at 298.15 K (Hartree): -466.221382
Enthalpy at 298.15 K (Hartree): -466.220438
Free energy at 298.15 K (Hartree): -466.261497
Heat capacity at 298.15 K (cal/mol K): 29.904
Atomization energy at 0 K (kcal/mol): -1382.80393276
Atomization energy at 298.15 K (kcal/mol): -1390.336550796
Atomization enthalpy at 298.15 K (kcal/mol): -1398.040478789
Atomization free energy at 298.15 K (kcal/mol): -1285.699425046