Molecule SMILES: CCC(=O)OC(C)C#C
Rotational constants A, B, C (GHz): 3.63333, 0.81598, 0.73619
Dipole moment mu (Debye): 1.4189
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1604.0826
Zero-point vibrational energy (Hartree): 0.155151
Internal energy at 0 K (Hartree): -423.03616
Internal energy at 298.15 K (Hartree): -423.025536
Enthalpy at 298.15 K (Hartree): -423.024591
Free energy at 298.15 K (Hartree): -423.073284
Heat capacity at 298.15 K (cal/mol K): 37.096
Atomization energy at 0 K (kcal/mol): -1868.0114618121
Atomization energy at 298.15 K (kcal/mol): -1878.231700895
Atomization enthalpy at 298.15 K (kcal/mol): -1888.899981404
Atomization free energy at 298.15 K (kcal/mol): -1741.796184079