Molecule SMILES: CC1=CC(=N)C(C)=NO1
Rotational constants A, B, C (GHz): 3.18381, 1.363, 0.96576
Dipole moment mu (Debye): 2.8525
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1205.1832
Zero-point vibrational energy (Hartree): 0.13533
Internal energy at 0 K (Hartree): -418.007266
Internal energy at 298.15 K (Hartree): -417.998734
Enthalpy at 298.15 K (Hartree): -417.99779
Free energy at 298.15 K (Hartree): -418.040357
Heat capacity at 298.15 K (cal/mol K): 31.812
Atomization energy at 0 K (kcal/mol): -1689.3477268411
Atomization energy at 298.15 K (kcal/mol): -1699.1029817551
Atomization enthalpy at 298.15 K (kcal/mol): -1708.5858977631
Atomization free energy at 298.15 K (kcal/mol): -1573.612476917