Molecule SMILES: N=C1NC=NC(=O)N=C1
Rotational constants A, B, C (GHz): 3.10064, 1.56481, 1.19289
Dipole moment mu (Debye): 4.7205
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0826
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 982.4026
Zero-point vibrational energy (Hartree): 0.091772
Internal energy at 0 K (Hartree): -448.958868
Internal energy at 298.15 K (Hartree): -448.951821
Enthalpy at 298.15 K (Hartree): -448.950876
Free energy at 298.15 K (Hartree): -448.990738
Heat capacity at 298.15 K (cal/mol K): 26.137
Atomization energy at 0 K (kcal/mol): -1362.111823485
Atomization energy at 298.15 K (kcal/mol): -1369.24346327
Atomization enthalpy at 298.15 K (kcal/mol): -1376.353767749
Atomization free energy at 298.15 K (kcal/mol): -1271.736094778