Molecule SMILES: CC(C#C)C(C)(O)C=O
Rotational constants A, B, C (GHz): 2.42208, 1.2827, 1.09686
Dipole moment mu (Debye): 2.3151
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1192.6767
Zero-point vibrational energy (Hartree): 0.153863
Internal energy at 0 K (Hartree): -423.005733
Internal energy at 298.15 K (Hartree): -422.995052
Enthalpy at 298.15 K (Hartree): -422.994108
Free energy at 298.15 K (Hartree): -423.041193
Heat capacity at 298.15 K (cal/mol K): 38.823
Atomization energy at 0 K (kcal/mol): -1848.9182454691
Atomization energy at 298.15 K (kcal/mol): -1859.1027165391
Atomization enthalpy at 298.15 K (kcal/mol): -1869.771624557
Atomization free energy at 298.15 K (kcal/mol): -1721.6587927601