Molecule SMILES: CN1C=CC(OC=N)=N1
Rotational constants A, B, C (GHz): 4.54023, 0.96265, 0.80118
Dipole moment mu (Debye): 4.8578
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1381.7483
Zero-point vibrational energy (Hartree): 0.125033
Internal energy at 0 K (Hartree): -434.082309
Internal energy at 298.15 K (Hartree): -434.073718
Enthalpy at 298.15 K (Hartree): -434.072774
Free energy at 298.15 K (Hartree): -434.116998
Heat capacity at 298.15 K (cal/mol K): 29.854
Atomization energy at 0 K (kcal/mol): -1587.8337133841
Atomization energy at 298.15 K (kcal/mol): -1596.662765014
Atomization enthalpy at 298.15 K (kcal/mol): -1605.552685017
Atomization free energy at 298.15 K (kcal/mol): -1479.478596809