Molecule SMILES: NC1=NNC(=O)C(=N)O1
Rotational constants A, B, C (GHz): 3.15945, 1.51263, 1.02409
Dipole moment mu (Debye): 5.6189
Isotropic polarizability alpha (Bohr^3): 65.79
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1057.9822
Zero-point vibrational energy (Hartree): 0.090647
Internal energy at 0 K (Hartree): -486.087218
Internal energy at 298.15 K (Hartree): -486.079557
Enthalpy at 298.15 K (Hartree): -486.078613
Free energy at 298.15 K (Hartree): -486.119636
Heat capacity at 298.15 K (cal/mol K): 28.594
Atomization energy at 0 K (kcal/mol): -1305.976750872
Atomization energy at 298.15 K (kcal/mol): -1312.722472622
Atomization enthalpy at 298.15 K (kcal/mol): -1319.83340461
Atomization free energy at 298.15 K (kcal/mol): -1215.688873425