Molecule SMILES: OC1C(=O)CC=C1C#N
Rotational constants A, B, C (GHz): 3.26353, 1.27562, 0.95041
Dipole moment mu (Debye): 2.7682
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1144.2172
Zero-point vibrational energy (Hartree): 0.09999
Internal energy at 0 K (Hartree): -436.719322
Internal energy at 298.15 K (Hartree): -436.711039
Enthalpy at 298.15 K (Hartree): -436.710094
Free energy at 298.15 K (Hartree): -436.752916
Heat capacity at 298.15 K (cal/mol K): 29.559
Atomization energy at 0 K (kcal/mol): -1521.273833754
Atomization energy at 298.15 K (kcal/mol): -1528.519680177
Atomization enthalpy at 298.15 K (kcal/mol): -1536.222980661
Atomization free energy at 298.15 K (kcal/mol): -1425.9627467621