Molecule SMILES: CC(O)CC(C)(O)C#C
Rotational constants A, B, C (GHz): 2.68703, 0.94547, 0.934
Dipole moment mu (Debye): 3.0268
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1423.7716
Zero-point vibrational energy (Hartree): 0.178094
Internal energy at 0 K (Hartree): -424.193703
Internal energy at 298.15 K (Hartree): -424.18281
Enthalpy at 298.15 K (Hartree): -424.181866
Free energy at 298.15 K (Hartree): -424.229344
Heat capacity at 298.15 K (cal/mol K): 40.924
Atomization energy at 0 K (kcal/mol): -1966.5284922851
Atomization energy at 298.15 K (kcal/mol): -1978.3570369351
Atomization enthalpy at 298.15 K (kcal/mol): -1990.211936963
Atomization free energy at 298.15 K (kcal/mol): -1826.0116569331