Molecule SMILES: CC(C#N)C1=CC=NO1
Rotational constants A, B, C (GHz): 3.26859, 1.13644, 1.05549
Dipole moment mu (Debye): 4.9243
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1167.7488
Zero-point vibrational energy (Hartree): 0.113069
Internal energy at 0 K (Hartree): -416.817279
Internal energy at 298.15 K (Hartree): -416.809198
Enthalpy at 298.15 K (Hartree): -416.808254
Free energy at 298.15 K (Hartree): -416.850874
Heat capacity at 298.15 K (cal/mol K): 28.808
Atomization energy at 0 K (kcal/mol): -1570.471794372
Atomization energy at 298.15 K (kcal/mol): -1578.732950357
Atomization enthalpy at 298.15 K (kcal/mol): -1587.029874355
Atomization free energy at 298.15 K (kcal/mol): -1468.423770756