Molecule SMILES: CC(C)(C=O)C(O)C#C
Rotational constants A, B, C (GHz): 2.62142, 1.16834, 1.02527
Dipole moment mu (Debye): 3.3832
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1236.643
Zero-point vibrational energy (Hartree): 0.154034
Internal energy at 0 K (Hartree): -422.998355
Internal energy at 298.15 K (Hartree): -422.987555
Enthalpy at 298.15 K (Hartree): -422.986611
Free energy at 298.15 K (Hartree): -423.034077
Heat capacity at 298.15 K (cal/mol K): 38.876
Atomization energy at 0 K (kcal/mol): -1844.2884840671
Atomization energy at 298.15 K (kcal/mol): -1854.398281566
Atomization enthalpy at 298.15 K (kcal/mol): -1865.067189584
Atomization free energy at 298.15 K (kcal/mol): -1717.1934387161