Molecule SMILES: CC(=O)C1OC1C#C
Rotational constants A, B, C (GHz): 3.23041, 1.62769, 1.34742
Dipole moment mu (Debye): 3.5258
Isotropic polarizability alpha (Bohr^3): 64.72
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 944.185
Zero-point vibrational energy (Hartree): 0.10324
Internal energy at 0 K (Hartree): -382.49314
Internal energy at 298.15 K (Hartree): -382.484774
Enthalpy at 298.15 K (Hartree): -382.48383
Free energy at 298.15 K (Hartree): -382.52658
Heat capacity at 298.15 K (cal/mol K): 29.278
Atomization energy at 0 K (kcal/mol): -1431.794815408
Atomization energy at 298.15 K (kcal/mol): -1438.988578584
Atomization enthalpy at 298.15 K (kcal/mol): -1446.693134086
Atomization free energy at 298.15 K (kcal/mol): -1339.136836468