Molecule SMILES: CN1C(=N)C=C(N)C1=O
Rotational constants A, B, C (GHz): 2.6559, 1.64487, 1.02254
Dipole moment mu (Debye): 3.282
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.1699
Electronic spatial extent r2 (Bohr^2): 1110.1176
Zero-point vibrational energy (Hartree): 0.125644
Internal energy at 0 K (Hartree): -434.13742
Internal energy at 298.15 K (Hartree): -434.1287
Enthalpy at 298.15 K (Hartree): -434.127756
Free energy at 298.15 K (Hartree): -434.170719
Heat capacity at 298.15 K (cal/mol K): 31.943
Atomization energy at 0 K (kcal/mol): -1622.416361883
Atomization energy at 298.15 K (kcal/mol): -1631.164464852
Atomization enthalpy at 298.15 K (kcal/mol): -1640.054384855
Atomization free energy at 298.15 K (kcal/mol): -1513.189007798