Molecule SMILES: OC1CN2N=NC(O)=C12
Rotational constants A, B, C (GHz): 2.93329, 1.51165, 1.0475
Dipole moment mu (Debye): 2.1968
Isotropic polarizability alpha (Bohr^3): 65.49
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1065.1319
Zero-point vibrational energy (Hartree): 0.102275
Internal energy at 0 K (Hartree): -469.952346
Internal energy at 298.15 K (Hartree): -469.945015
Enthalpy at 298.15 K (Hartree): -469.944071
Free energy at 298.15 K (Hartree): -469.984349
Heat capacity at 298.15 K (cal/mol K): 27.518
Atomization energy at 0 K (kcal/mol): -1369.947528368
Atomization energy at 298.15 K (kcal/mol): -1377.789508341
Atomization enthalpy at 298.15 K (kcal/mol): -1385.493436334
Atomization free energy at 298.15 K (kcal/mol): -1273.021860719