Molecule SMILES: N=C1NC2=C(O1)C=NN2
Rotational constants A, B, C (GHz): 5.40161, 1.34082, 1.07474
Dipole moment mu (Debye): 2.2976
Isotropic polarizability alpha (Bohr^3): 67.25
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1014.7687
Zero-point vibrational energy (Hartree): 0.092712
Internal energy at 0 K (Hartree): -448.931897
Internal energy at 298.15 K (Hartree): -448.925154
Enthalpy at 298.15 K (Hartree): -448.92421
Free energy at 298.15 K (Hartree): -448.962972
Heat capacity at 298.15 K (cal/mol K): 25.89
Atomization energy at 0 K (kcal/mol): -1345.187278246
Atomization energy at 298.15 K (kcal/mol): -1352.509680767
Atomization enthalpy at 298.15 K (kcal/mol): -1359.620612755
Atomization free energy at 298.15 K (kcal/mol): -1254.312679884