Molecule SMILES: OC1C(C=O)C1C#C
Rotational constants A, B, C (GHz): 2.83636, 1.65079, 1.3351
Dipole moment mu (Debye): 3.5658
Isotropic polarizability alpha (Bohr^3): 65.31
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 939.3305
Zero-point vibrational energy (Hartree): 0.103945
Internal energy at 0 K (Hartree): -382.492457
Internal energy at 298.15 K (Hartree): -382.48411
Enthalpy at 298.15 K (Hartree): -382.483166
Free energy at 298.15 K (Hartree): -382.525493
Heat capacity at 298.15 K (cal/mol K): 29.598
Atomization energy at 0 K (kcal/mol): -1431.366226761
Atomization energy at 298.15 K (kcal/mol): -1438.571912608
Atomization enthalpy at 298.15 K (kcal/mol): -1446.27646811
Atomization free energy at 298.15 K (kcal/mol): -1338.454734185