Molecule SMILES: COCC(CO)C#CC
Rotational constants A, B, C (GHz): 2.25599, 0.79998, 0.61169
Dipole moment mu (Debye): 2.882
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1861.2914
Zero-point vibrational energy (Hartree): 0.179215
Internal energy at 0 K (Hartree): -424.188125
Internal energy at 298.15 K (Hartree): -424.176573
Enthalpy at 298.15 K (Hartree): -424.175629
Free energy at 298.15 K (Hartree): -424.226554
Heat capacity at 298.15 K (cal/mol K): 38.929
Atomization energy at 0 K (kcal/mol): -1963.0282470831
Atomization energy at 298.15 K (kcal/mol): -1974.443263302
Atomization enthalpy at 298.15 K (kcal/mol): -1986.29816333
Atomization free energy at 298.15 K (kcal/mol): -1824.260906823