Molecule SMILES: CC1=C(OC=N)C=NN1
Rotational constants A, B, C (GHz): 3.23466, 1.13358, 0.86371
Dipole moment mu (Debye): 2.9807
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1290.9303
Zero-point vibrational energy (Hartree): 0.125055
Internal energy at 0 K (Hartree): -434.081788
Internal energy at 298.15 K (Hartree): -434.073145
Enthalpy at 298.15 K (Hartree): -434.072201
Free energy at 298.15 K (Hartree): -434.116185
Heat capacity at 298.15 K (cal/mol K): 30.382
Atomization energy at 0 K (kcal/mol): -1587.5067811951
Atomization energy at 298.15 K (kcal/mol): -1596.303202357
Atomization enthalpy at 298.15 K (kcal/mol): -1605.19312236
Atomization free energy at 298.15 K (kcal/mol): -1478.968431992