Molecule SMILES: CC(=N)OC1=NNC=N1
Rotational constants A, B, C (GHz): 4.89182, 1.01673, 0.99872
Dipole moment mu (Debye): 1.0435
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1217.4062
Zero-point vibrational energy (Hartree): 0.113886
Internal energy at 0 K (Hartree): -450.153695
Internal energy at 298.15 K (Hartree): -450.145623
Enthalpy at 298.15 K (Hartree): -450.144679
Free energy at 298.15 K (Hartree): -450.1875
Heat capacity at 298.15 K (cal/mol K): 28.576
Atomization energy at 0 K (kcal/mol): -1484.024899514
Atomization energy at 298.15 K (kcal/mol): -1492.290448062
Atomization enthalpy at 298.15 K (kcal/mol): -1500.58737206
Atomization free energy at 298.15 K (kcal/mol): -1381.49243895