Molecule SMILES: CCC(O)C#CC
Rotational constants A, B, C (GHz): 6.36162, 1.14931, 1.01969
Dipole moment mu (Debye): 1.8851
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1175.7881
Zero-point vibrational energy (Hartree): 0.145641
Internal energy at 0 K (Hartree): -309.697879
Internal energy at 298.15 K (Hartree): -309.688604
Enthalpy at 298.15 K (Hartree): -309.68766
Free energy at 298.15 K (Hartree): -309.733049
Heat capacity at 298.15 K (cal/mol K): 31.297
Atomization energy at 0 K (kcal/mol): -1600.109044442
Atomization energy at 298.15 K (kcal/mol): -1609.398060169
Atomization enthalpy at 298.15 K (kcal/mol): -1618.882231195
Atomization free energy at 298.15 K (kcal/mol): -1491.177874605