Molecule SMILES: CC#CC(O)C1CCO1
Rotational constants A, B, C (GHz): 3.66237, 0.83609, 0.77172
Dipole moment mu (Debye): 1.4082
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1560.5864
Zero-point vibrational energy (Hartree): 0.157489
Internal energy at 0 K (Hartree): -422.97808
Internal energy at 298.15 K (Hartree): -422.968055
Enthalpy at 298.15 K (Hartree): -422.967111
Free energy at 298.15 K (Hartree): -423.017241
Heat capacity at 298.15 K (cal/mol K): 34.578
Atomization energy at 0 K (kcal/mol): -1831.565739092
Atomization energy at 298.15 K (kcal/mol): -1842.161856066
Atomization enthalpy at 298.15 K (kcal/mol): -1852.830764084
Atomization free energy at 298.15 K (kcal/mol): -1706.628697192