Molecule SMILES: CC#CC(=O)CCCO
Rotational constants A, B, C (GHz): 4.99516, 0.5213, 0.4776
Dipole moment mu (Debye): 4.6463
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 2254.6784
Zero-point vibrational energy (Hartree): 0.155165
Internal energy at 0 K (Hartree): -423.016173
Internal energy at 298.15 K (Hartree): -423.004806
Enthalpy at 298.15 K (Hartree): -423.003862
Free energy at 298.15 K (Hartree): -423.056372
Heat capacity at 298.15 K (cal/mol K): 37.207
Atomization energy at 0 K (kcal/mol): -1855.4694394291
Atomization energy at 298.15 K (kcal/mol): -1865.223439325
Atomization enthalpy at 298.15 K (kcal/mol): -1875.8923473431
Atomization free energy at 298.15 K (kcal/mol): -1731.183751871