Molecule SMILES: CC(=O)OC(C#C)C#C
Rotational constants A, B, C (GHz): 2.24941, 1.14381, 0.89271
Dipole moment mu (Debye): 1.5834
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1331.3749
Zero-point vibrational energy (Hartree): 0.107355
Internal energy at 0 K (Hartree): -420.580889
Internal energy at 298.15 K (Hartree): -420.570885
Enthalpy at 298.15 K (Hartree): -420.569941
Free energy at 298.15 K (Hartree): -420.617893
Heat capacity at 298.15 K (cal/mol K): 34.491
Atomization energy at 0 K (kcal/mol): -1583.0100517011
Atomization energy at 298.15 K (kcal/mol): -1590.065135388
Atomization enthalpy at 298.15 K (kcal/mol): -1598.362059386
Atomization free energy at 298.15 K (kcal/mol): -1483.461396432