Molecule SMILES: NC1=C(OC=N)OC=N1
Rotational constants A, B, C (GHz): 3.35639, 1.17548, 0.91109
Dipole moment mu (Debye): 1.4529
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1210.9044
Zero-point vibrational energy (Hartree): 0.101583
Internal energy at 0 K (Hartree): -470.016837
Internal energy at 298.15 K (Hartree): -470.008699
Enthalpy at 298.15 K (Hartree): -470.007755
Free energy at 298.15 K (Hartree): -470.050608
Heat capacity at 298.15 K (cal/mol K): 28.9
Atomization energy at 0 K (kcal/mol): -1410.416211287
Atomization energy at 298.15 K (kcal/mol): -1417.751791497
Atomization enthalpy at 298.15 K (kcal/mol): -1425.45571949
Atomization free energy at 298.15 K (kcal/mol): -1314.59997955