Molecule SMILES: CC(CC#C)C(O)C=O
Rotational constants A, B, C (GHz): 4.17666, 0.79302, 0.74758
Dipole moment mu (Debye): 1.7707
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1524.1808
Zero-point vibrational energy (Hartree): 0.155218
Internal energy at 0 K (Hartree): -423.00492
Internal energy at 298.15 K (Hartree): -422.994643
Enthalpy at 298.15 K (Hartree): -422.993699
Free energy at 298.15 K (Hartree): -423.040443
Heat capacity at 298.15 K (cal/mol K): 37.055
Atomization energy at 0 K (kcal/mol): -1848.4080806521
Atomization energy at 298.15 K (kcal/mol): -1858.8460653581
Atomization enthalpy at 298.15 K (kcal/mol): -1869.514973376
Atomization free energy at 298.15 K (kcal/mol): -1721.1881610101