Molecule SMILES: N=C1OCC2=NC=NN12
Rotational constants A, B, C (GHz): 3.45064, 1.82243, 1.20166
Dipole moment mu (Debye): 3.1844
Isotropic polarizability alpha (Bohr^3): 66.14
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 928.329
Zero-point vibrational energy (Hartree): 0.093208
Internal energy at 0 K (Hartree): -448.954255
Internal energy at 298.15 K (Hartree): -448.948043
Enthalpy at 298.15 K (Hartree): -448.947099
Free energy at 298.15 K (Hartree): -448.985067
Heat capacity at 298.15 K (cal/mol K): 23.454
Atomization energy at 0 K (kcal/mol): -1359.217124468
Atomization energy at 298.15 K (kcal/mol): -1366.872734268
Atomization enthalpy at 298.15 K (kcal/mol): -1373.983666256
Atomization free energy at 298.15 K (kcal/mol): -1268.1774912391