Molecule SMILES: CC1=CC(=N)C(O)=NN1
Rotational constants A, B, C (GHz): 3.19982, 1.37842, 0.96923
Dipole moment mu (Debye): 4.8956
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.1955
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.1768
Electronic spatial extent r2 (Bohr^2): 1167.9472
Zero-point vibrational energy (Hartree): 0.12591
Internal energy at 0 K (Hartree): -434.091644
Internal energy at 298.15 K (Hartree): -434.0834
Enthalpy at 298.15 K (Hartree): -434.082455
Free energy at 298.15 K (Hartree): -434.124395
Heat capacity at 298.15 K (cal/mol K): 31.192
Atomization energy at 0 K (kcal/mol): -1593.691509899
Atomization energy at 298.15 K (kcal/mol): -1602.738307152
Atomization enthalpy at 298.15 K (kcal/mol): -1611.627599646
Atomization free energy at 298.15 K (kcal/mol): -1484.120280882