Molecule SMILES: OC1CC(CC#C)C1=O
Rotational constants A, B, C (GHz): 3.92783, 0.94477, 0.81508
Dipole moment mu (Debye): 2.1794
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1376.5031
Zero-point vibrational energy (Hartree): 0.133044
Internal energy at 0 K (Hartree): -421.791606
Internal energy at 298.15 K (Hartree): -421.782222
Enthalpy at 298.15 K (Hartree): -421.781278
Free energy at 298.15 K (Hartree): -421.826372
Heat capacity at 298.15 K (cal/mol K): 33.853
Atomization energy at 0 K (kcal/mol): -1714.8942457401
Atomization energy at 298.15 K (kcal/mol): -1724.1154904951
Atomization enthalpy at 298.15 K (kcal/mol): -1733.598406503
Atomization free energy at 298.15 K (kcal/mol): -1600.5702635571