Molecule SMILES: CC(CC#C)(C=O)C=O
Rotational constants A, B, C (GHz): 2.07258, 1.32366, 1.0195
Dipole moment mu (Debye): 1.4111
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0658
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1215.3565
Zero-point vibrational energy (Hartree): 0.130513
Internal energy at 0 K (Hartree): -421.810481
Internal energy at 298.15 K (Hartree): -421.800214
Enthalpy at 298.15 K (Hartree): -421.79927
Free energy at 298.15 K (Hartree): -421.846563
Heat capacity at 298.15 K (cal/mol K): 35.653
Atomization energy at 0 K (kcal/mol): -1726.7384781151
Atomization energy at 298.15 K (kcal/mol): -1735.4056324231
Atomization enthalpy at 298.15 K (kcal/mol): -1744.888548431
Atomization free energy at 298.15 K (kcal/mol): -1613.2402977761