Molecule SMILES: NC1=C(O)C(=N)NN=C1
Rotational constants A, B, C (GHz): 2.36586, 1.922, 1.06167
Dipole moment mu (Debye): 1.7653
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.1904
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.1637
Electronic spatial extent r2 (Bohr^2): 1050.2122
Zero-point vibrational energy (Hartree): 0.115497
Internal energy at 0 K (Hartree): -450.149082
Internal energy at 298.15 K (Hartree): -450.141392
Enthalpy at 298.15 K (Hartree): -450.140447
Free energy at 298.15 K (Hartree): -450.180852
Heat capacity at 298.15 K (cal/mol K): 30.247
Atomization energy at 0 K (kcal/mol): -1481.130200497
Atomization energy at 298.15 K (kcal/mol): -1489.635457483
Atomization enthalpy at 298.15 K (kcal/mol): -1497.931753972
Atomization free energy at 298.15 K (kcal/mol): -1377.320759118