Molecule SMILES: CC(=O)C(C#C)(C#C)O
Rotational constants A, B, C (GHz): 1.8544, 1.57861, 1.24155
Dipole moment mu (Debye): 2.6207
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1103.497
Zero-point vibrational energy (Hartree): 0.106085
Internal energy at 0 K (Hartree): -420.556207
Internal energy at 298.15 K (Hartree): -420.545938
Enthalpy at 298.15 K (Hartree): -420.544994
Free energy at 298.15 K (Hartree): -420.591513
Heat capacity at 298.15 K (cal/mol K): 36.606
Atomization energy at 0 K (kcal/mol): -1567.521874563
Atomization energy at 298.15 K (kcal/mol): -1574.410668365
Atomization enthalpy at 298.15 K (kcal/mol): -1582.707592363
Atomization free energy at 298.15 K (kcal/mol): -1466.907709012