Molecule SMILES: CC#CC(O)C1(O)CC1
Rotational constants A, B, C (GHz): 2.74327, 0.96792, 0.86112
Dipole moment mu (Debye): 2.48
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1450.3741
Zero-point vibrational energy (Hartree): 0.156171
Internal energy at 0 K (Hartree): -422.981174
Internal energy at 298.15 K (Hartree): -422.970822
Enthalpy at 298.15 K (Hartree): -422.969877
Free energy at 298.15 K (Hartree): -423.018159
Heat capacity at 298.15 K (cal/mol K): 37.091
Atomization energy at 0 K (kcal/mol): -1833.5072519381
Atomization energy at 298.15 K (kcal/mol): -1843.898173469
Atomization enthalpy at 298.15 K (kcal/mol): -1854.5664539781
Atomization free energy at 298.15 K (kcal/mol): -1707.2047504541