Molecule SMILES: OC1C=CC(C#N)C1=O
Rotational constants A, B, C (GHz): 3.10018, 1.31833, 1.01684
Dipole moment mu (Debye): 4.4613
Isotropic polarizability alpha (Bohr^3): 67.54
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1110.5236
Zero-point vibrational energy (Hartree): 0.10019
Internal energy at 0 K (Hartree): -436.711305
Internal energy at 298.15 K (Hartree): -436.703241
Enthalpy at 298.15 K (Hartree): -436.702297
Free energy at 298.15 K (Hartree): -436.744486
Heat capacity at 298.15 K (cal/mol K): 29.206
Atomization energy at 0 K (kcal/mol): -1516.2430941011
Atomization energy at 298.15 K (kcal/mol): -1523.6263649951
Atomization enthalpy at 298.15 K (kcal/mol): -1531.330292988
Atomization free energy at 298.15 K (kcal/mol): -1420.672845892