Molecule SMILES: N=C1C=CN=NNC1=O
Rotational constants A, B, C (GHz): 2.71069, 1.75539, 1.10435
Dipole moment mu (Debye): 3.0364
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.1002
HOMO-LUMO gap (Hartree): 0.1616
Electronic spatial extent r2 (Bohr^2): 1003.1617
Zero-point vibrational energy (Hartree): 0.090587
Internal energy at 0 K (Hartree): -448.89086
Internal energy at 298.15 K (Hartree): -448.883636
Enthalpy at 298.15 K (Hartree): -448.882692
Free energy at 298.15 K (Hartree): -448.923316
Heat capacity at 298.15 K (cal/mol K): 26.439
Atomization energy at 0 K (kcal/mol): -1319.436191413
Atomization energy at 298.15 K (kcal/mol): -1326.456762105
Atomization enthalpy at 298.15 K (kcal/mol): -1333.567694093
Atomization free energy at 298.15 K (kcal/mol): -1229.42818298