Molecule SMILES: NC1=CC(OC=N)=CN1
Rotational constants A, B, C (GHz): 6.4171, 0.81467, 0.74065
Dipole moment mu (Debye): 4.5927
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.1936
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1473.68
Zero-point vibrational energy (Hartree): 0.125193
Internal energy at 0 K (Hartree): -434.085305
Internal energy at 298.15 K (Hartree): -434.076559
Enthalpy at 298.15 K (Hartree): -434.075615
Free energy at 298.15 K (Hartree): -434.119362
Heat capacity at 298.15 K (cal/mol K): 31.764
Atomization energy at 0 K (kcal/mol): -1589.713730348
Atomization energy at 298.15 K (kcal/mol): -1598.445518083
Atomization enthalpy at 298.15 K (kcal/mol): -1607.3354380861
Atomization free energy at 298.15 K (kcal/mol): -1480.962028085