Molecule SMILES: CC(=O)N1N=NOC1=N
Rotational constants A, B, C (GHz): 2.89834, 1.62465, 1.0478
Dipole moment mu (Debye): 2.0898
Isotropic polarizability alpha (Bohr^3): 63.44
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0716
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1045.8759
Zero-point vibrational energy (Hartree): 0.087415
Internal energy at 0 K (Hartree): -486.037689
Internal energy at 298.15 K (Hartree): -486.029755
Enthalpy at 298.15 K (Hartree): -486.028811
Free energy at 298.15 K (Hartree): -486.070828
Heat capacity at 298.15 K (cal/mol K): 28.021
Atomization energy at 0 K (kcal/mol): -1274.896857611
Atomization energy at 298.15 K (kcal/mol): -1281.471269404
Atomization enthalpy at 298.15 K (kcal/mol): -1288.582201392
Atomization free energy at 298.15 K (kcal/mol): -1185.061414153