Molecule SMILES: C(CO)C#CCO
Rotational constants A, B, C (GHz): 10.89808, 0.80508, 0.7809
Dipole moment mu (Debye): 1.8587
Isotropic polarizability alpha (Bohr^3): 62.67
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1403.4063
Zero-point vibrational energy (Hartree): 0.122841
Internal energy at 0 K (Hartree): -345.608456
Internal energy at 298.15 K (Hartree): -345.599538
Enthalpy at 298.15 K (Hartree): -345.598593
Free energy at 298.15 K (Hartree): -345.643629
Heat capacity at 298.15 K (cal/mol K): 29.172
Atomization energy at 0 K (kcal/mol): -1407.662074286
Atomization energy at 298.15 K (kcal/mol): -1415.3973777291
Atomization enthalpy at 298.15 K (kcal/mol): -1423.694929236
Atomization free energy at 298.15 K (kcal/mol): -1311.847725076