Molecule SMILES: CC1C=CC(C#N)C1=O
Rotational constants A, B, C (GHz): 2.68139, 1.36018, 1.08238
Dipole moment mu (Debye): 5.3442
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1135.9103
Zero-point vibrational energy (Hartree): 0.123846
Internal energy at 0 K (Hartree): -400.791663
Internal energy at 298.15 K (Hartree): -400.783275
Enthalpy at 298.15 K (Hartree): -400.782331
Free energy at 298.15 K (Hartree): -400.825483
Heat capacity at 298.15 K (cal/mol K): 30.512
Atomization energy at 0 K (kcal/mol): -1703.0016951721
Atomization energy at 298.15 K (kcal/mol): -1711.9593861471
Atomization enthalpy at 298.15 K (kcal/mol): -1720.84930615
Atomization free energy at 298.15 K (kcal/mol): -1594.7174871141