Molecule SMILES: CC1=NNC(=N)C(O)=N1
Rotational constants A, B, C (GHz): 3.13295, 1.46084, 1.00246
Dipole moment mu (Debye): 1.7125
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.1677
Electronic spatial extent r2 (Bohr^2): 1123.7764
Zero-point vibrational energy (Hartree): 0.114222
Internal energy at 0 K (Hartree): -450.151288
Internal energy at 298.15 K (Hartree): -450.143441
Enthalpy at 298.15 K (Hartree): -450.142497
Free energy at 298.15 K (Hartree): -450.183692
Heat capacity at 298.15 K (cal/mol K): 29.677
Atomization energy at 0 K (kcal/mol): -1482.514485351
Atomization energy at 298.15 K (kcal/mol): -1490.921223424
Atomization enthalpy at 298.15 K (kcal/mol): -1499.218147422
Atomization free energy at 298.15 K (kcal/mol): -1379.102884678