Molecule SMILES: CC(O)C(C)(C#C)C#C
Rotational constants A, B, C (GHz): 1.81951, 1.45746, 1.26811
Dipole moment mu (Debye): 0.948
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1167.748
Zero-point vibrational energy (Hartree): 0.154333
Internal energy at 0 K (Hartree): -385.821935
Internal energy at 298.15 K (Hartree): -385.811338
Enthalpy at 298.15 K (Hartree): -385.810394
Free energy at 298.15 K (Hartree): -385.85662
Heat capacity at 298.15 K (cal/mol K): 39.842
Atomization energy at 0 K (kcal/mol): -1870.25919905
Atomization energy at 298.15 K (kcal/mol): -1880.497008385
Atomization enthalpy at 298.15 K (kcal/mol): -1891.165916403
Atomization free energy at 298.15 K (kcal/mol): -1742.769450538