Molecule SMILES: CC#CC(C=O)C(C)O
Rotational constants A, B, C (GHz): 2.61561, 0.92683, 0.81735
Dipole moment mu (Debye): 2.7827
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1517.0064
Zero-point vibrational energy (Hartree): 0.1553
Internal energy at 0 K (Hartree): -423.013014
Internal energy at 298.15 K (Hartree): -423.002159
Enthalpy at 298.15 K (Hartree): -423.001215
Free energy at 298.15 K (Hartree): -423.051021
Heat capacity at 298.15 K (cal/mol K): 37.293
Atomization energy at 0 K (kcal/mol): -1853.4871384981
Atomization energy at 298.15 K (kcal/mol): -1863.5624230021
Atomization enthalpy at 298.15 K (kcal/mol): -1874.23133102
Atomization free energy at 298.15 K (kcal/mol): -1727.8259512121