Molecule SMILES: CC(O)C(C)(C)C#C
Rotational constants A, B, C (GHz): 2.57553, 1.70831, 1.37788
Dipole moment mu (Debye): 1.2628
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1019.2065
Zero-point vibrational energy (Hartree): 0.173101
Internal energy at 0 K (Hartree): -348.97823
Internal energy at 298.15 K (Hartree): -348.968169
Enthalpy at 298.15 K (Hartree): -348.967225
Free energy at 298.15 K (Hartree): -349.011986
Heat capacity at 298.15 K (cal/mol K): 37.768
Atomization energy at 0 K (kcal/mol): -1871.841149239
Atomization energy at 298.15 K (kcal/mol): -1883.303228633
Atomization enthalpy at 298.15 K (kcal/mol): -1894.565760165
Atomization free energy at 298.15 K (kcal/mol): -1739.524601499