Molecule SMILES: NC1C2OC(N)=NC12
Rotational constants A, B, C (GHz): 3.88863, 1.90325, 1.82602
Dipole moment mu (Debye): 2.5745
Isotropic polarizability alpha (Bohr^3): 60.63
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 783.3351
Zero-point vibrational energy (Hartree): 0.121277
Internal energy at 0 K (Hartree): -395.971644
Internal energy at 298.15 K (Hartree): -395.964541
Enthalpy at 298.15 K (Hartree): -395.963597
Free energy at 298.15 K (Hartree): -396.002824
Heat capacity at 298.15 K (cal/mol K): 27.175
Atomization energy at 0 K (kcal/mol): -1422.2384808471
Atomization energy at 298.15 K (kcal/mol): -1431.112085616
Atomization enthalpy at 298.15 K (kcal/mol): -1439.409637123
Atomization free energy at 298.15 K (kcal/mol): -1320.808553596