Molecule SMILES: CC1=CNC(=N)C(O)=N1
Rotational constants A, B, C (GHz): 3.07783, 1.43122, 0.98287
Dipole moment mu (Debye): 2.4755
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.1916
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.1592
Electronic spatial extent r2 (Bohr^2): 1156.8689
Zero-point vibrational energy (Hartree): 0.126327
Internal energy at 0 K (Hartree): -434.121027
Internal energy at 298.15 K (Hartree): -434.113068
Enthalpy at 298.15 K (Hartree): -434.112124
Free energy at 298.15 K (Hartree): -434.153366
Heat capacity at 298.15 K (cal/mol K): 30.677
Atomization energy at 0 K (kcal/mol): -1612.1296068461
Atomization energy at 298.15 K (kcal/mol): -1621.355244164
Atomization enthalpy at 298.15 K (kcal/mol): -1630.245164167
Atomization free energy at 298.15 K (kcal/mol): -1502.299844121