Molecule SMILES: CC(=O)C(O)C#C
Rotational constants A, B, C (GHz): 3.61348, 2.32895, 1.60109
Dipole moment mu (Debye): 2.9118
Isotropic polarizability alpha (Bohr^3): 55.81
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 762.1666
Zero-point vibrational energy (Hartree): 0.098122
Internal energy at 0 K (Hartree): -344.43314
Internal energy at 298.15 K (Hartree): -344.425204
Enthalpy at 298.15 K (Hartree): -344.42426
Free energy at 298.15 K (Hartree): -344.465792
Heat capacity at 298.15 K (cal/mol K): 27.568
Atomization energy at 0 K (kcal/mol): -1297.992326356
Atomization energy at 298.15 K (kcal/mol): -1304.566738149
Atomization enthalpy at 298.15 K (kcal/mol): -1311.678925155
Atomization free energy at 298.15 K (kcal/mol): -1213.966988729