Molecule SMILES: CC1=C(N)C=NC(=N)O1
Rotational constants A, B, C (GHz): 2.966, 1.47748, 0.99419
Dipole moment mu (Debye): 5.4643
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): -0.0584
HOMO-LUMO gap (Hartree): 0.1449
Electronic spatial extent r2 (Bohr^2): 1144.3886
Zero-point vibrational energy (Hartree): 0.124668
Internal energy at 0 K (Hartree): -434.093879
Internal energy at 298.15 K (Hartree): -434.085291
Enthalpy at 298.15 K (Hartree): -434.084347
Free energy at 298.15 K (Hartree): -434.127557
Heat capacity at 298.15 K (cal/mol K): 31.378
Atomization energy at 0 K (kcal/mol): -1595.093992514
Atomization energy at 298.15 K (kcal/mol): -1603.924926671
Atomization enthalpy at 298.15 K (kcal/mol): -1612.814846674
Atomization free energy at 298.15 K (kcal/mol): -1486.10446434