Molecule SMILES: N=C1NN=NC(=O)C=N1
Rotational constants A, B, C (GHz): 3.05222, 1.59196, 1.18678
Dipole moment mu (Debye): 2.8016
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.1071
HOMO-LUMO gap (Hartree): 0.1543
Electronic spatial extent r2 (Bohr^2): 968.1764
Zero-point vibrational energy (Hartree): 0.078137
Internal energy at 0 K (Hartree): -464.938794
Internal energy at 298.15 K (Hartree): -464.931647
Enthalpy at 298.15 K (Hartree): -464.930703
Free energy at 298.15 K (Hartree): -464.970994
Heat capacity at 298.15 K (cal/mol K): 25.996
Atomization energy at 0 K (kcal/mol): -1200.911036475
Atomization energy at 298.15 K (kcal/mol): -1207.090745107
Atomization enthalpy at 298.15 K (kcal/mol): -1213.60868109
Atomization free energy at 298.15 K (kcal/mol): -1117.119759705