Molecule SMILES: CN=C1OC=CC(N)=N1
Rotational constants A, B, C (GHz): 3.81757, 1.22276, 0.93177
Dipole moment mu (Debye): 5.2586
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 1219.7977
Zero-point vibrational energy (Hartree): 0.124616
Internal energy at 0 K (Hartree): -434.103187
Internal energy at 298.15 K (Hartree): -434.094636
Enthalpy at 298.15 K (Hartree): -434.093692
Free energy at 298.15 K (Hartree): -434.136588
Heat capacity at 298.15 K (cal/mol K): 31.418
Atomization energy at 0 K (kcal/mol): -1600.934846286
Atomization energy at 298.15 K (kcal/mol): -1609.788998276
Atomization enthalpy at 298.15 K (kcal/mol): -1618.678918279
Atomization free energy at 298.15 K (kcal/mol): -1491.771498119