Molecule SMILES: N=C1C=NNC(=O)N=C1
Rotational constants A, B, C (GHz): 3.3231, 1.45491, 1.05544
Dipole moment mu (Debye): 3.301
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0989
HOMO-LUMO gap (Hartree): 0.1636
Electronic spatial extent r2 (Bohr^2): 1047.0431
Zero-point vibrational energy (Hartree): 0.091292
Internal energy at 0 K (Hartree): -448.92212
Internal energy at 298.15 K (Hartree): -448.914972
Enthalpy at 298.15 K (Hartree): -448.914028
Free energy at 298.15 K (Hartree): -448.954466
Heat capacity at 298.15 K (cal/mol K): 26.252
Atomization energy at 0 K (kcal/mol): -1339.052122753
Atomization energy at 298.15 K (kcal/mol): -1346.120384129
Atomization enthalpy at 298.15 K (kcal/mol): -1353.231316117
Atomization free energy at 298.15 K (kcal/mol): -1248.97508833