Molecule SMILES: CC(O)(CCC#C)C#C
Rotational constants A, B, C (GHz): 3.11023, 0.8265, 0.75555
Dipole moment mu (Debye): 1.0619
Isotropic polarizability alpha (Bohr^3): 83.99
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1552.3024
Zero-point vibrational energy (Hartree): 0.154287
Internal energy at 0 K (Hartree): -385.822748
Internal energy at 298.15 K (Hartree): -385.812047
Enthalpy at 298.15 K (Hartree): -385.811103
Free energy at 298.15 K (Hartree): -385.858435
Heat capacity at 298.15 K (cal/mol K): 39.437
Atomization energy at 0 K (kcal/mol): -1870.769363867
Atomization energy at 298.15 K (kcal/mol): -1880.941912266
Atomization enthalpy at 298.15 K (kcal/mol): -1891.610820284
Atomization free energy at 298.15 K (kcal/mol): -1743.908379373