Molecule SMILES: CC(O)C(C)(O)C#C
Rotational constants A, B, C (GHz): 2.67913, 1.74236, 1.40404
Dipole moment mu (Debye): 2.4843
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 974.3105
Zero-point vibrational energy (Hartree): 0.149077
Internal energy at 0 K (Hartree): -384.902454
Internal energy at 298.15 K (Hartree): -384.892504
Enthalpy at 298.15 K (Hartree): -384.89156
Free energy at 298.15 K (Hartree): -384.936207
Heat capacity at 298.15 K (cal/mol K): 36.669
Atomization energy at 0 K (kcal/mol): -1687.957794406
Atomization energy at 298.15 K (kcal/mol): -1697.711794302
Atomization enthalpy at 298.15 K (kcal/mol): -1707.788333824
Atomization free energy at 298.15 K (kcal/mol): -1568.754302239