Molecule SMILES: OC1(CC=O)CC1C#N
Rotational constants A, B, C (GHz): 4.85405, 0.84099, 0.79312
Dipole moment mu (Debye): 1.2471
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1391.2929
Zero-point vibrational energy (Hartree): 0.12094
Internal energy at 0 K (Hartree): -437.888733
Internal energy at 298.15 K (Hartree): -437.879156
Enthalpy at 298.15 K (Hartree): -437.878212
Free energy at 298.15 K (Hartree): -437.924422
Heat capacity at 298.15 K (cal/mol K): 33.099
Atomization energy at 0 K (kcal/mol): -1627.2381410391
Atomization energy at 298.15 K (kcal/mol): -1635.4490963041
Atomization enthalpy at 298.15 K (kcal/mol): -1644.339016307
Atomization free energy at 298.15 K (kcal/mol): -1519.87072363