Molecule SMILES: CC1=CC(OC1)C#N
Rotational constants A, B, C (GHz): 4.47167, 1.40062, 1.21217
Dipole moment mu (Debye): 4.8919
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1000.3131
Zero-point vibrational energy (Hartree): 0.118717
Internal energy at 0 K (Hartree): -362.679876
Internal energy at 298.15 K (Hartree): -362.672214
Enthalpy at 298.15 K (Hartree): -362.67127
Free energy at 298.15 K (Hartree): -362.712204
Heat capacity at 298.15 K (cal/mol K): 27.296
Atomization energy at 0 K (kcal/mol): -1536.702397537
Atomization energy at 298.15 K (kcal/mol): -1545.226479793
Atomization enthalpy at 298.15 K (kcal/mol): -1553.5240313
Atomization free energy at 298.15 K (kcal/mol): -1436.609064456