Molecule SMILES: OC1CC(=O)CC1C#C
Rotational constants A, B, C (GHz): 2.31406, 1.4249, 1.09537
Dipole moment mu (Debye): 2.2404
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1134.4055
Zero-point vibrational energy (Hartree): 0.134154
Internal energy at 0 K (Hartree): -421.818128
Internal energy at 298.15 K (Hartree): -421.809376
Enthalpy at 298.15 K (Hartree): -421.808432
Free energy at 298.15 K (Hartree): -421.851649
Heat capacity at 298.15 K (cal/mol K): 33.037
Atomization energy at 0 K (kcal/mol): -1731.5370394381
Atomization energy at 298.15 K (kcal/mol): -1741.1548698811
Atomization enthalpy at 298.15 K (kcal/mol): -1750.637785889
Atomization free energy at 298.15 K (kcal/mol): -1616.43180855