Molecule SMILES: N=C1NC2=NCCC2O1
Rotational constants A, B, C (GHz): 4.40683, 1.34505, 1.08407
Dipole moment mu (Debye): 2.3209
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1072.6969
Zero-point vibrational energy (Hartree): 0.128147
Internal energy at 0 K (Hartree): -434.102679
Internal energy at 298.15 K (Hartree): -434.095873
Enthalpy at 298.15 K (Hartree): -434.094929
Free energy at 298.15 K (Hartree): -434.13391
Heat capacity at 298.15 K (cal/mol K): 27.031
Atomization energy at 0 K (kcal/mol): -1600.616071714
Atomization energy at 298.15 K (kcal/mol): -1610.565226909
Atomization enthalpy at 298.15 K (kcal/mol): -1619.455146912
Atomization free energy at 298.15 K (kcal/mol): -1490.091029017