Molecule SMILES: CC(=O)C(O)CCC#C
Rotational constants A, B, C (GHz): 3.39189, 0.75199, 0.65633
Dipole moment mu (Debye): 2.6302
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1687.9603
Zero-point vibrational energy (Hartree): 0.155073
Internal energy at 0 K (Hartree): -423.016744
Internal energy at 298.15 K (Hartree): -423.00622
Enthalpy at 298.15 K (Hartree): -423.005276
Free energy at 298.15 K (Hartree): -423.053229
Heat capacity at 298.15 K (cal/mol K): 37.322
Atomization energy at 0 K (kcal/mol): -1855.8277470681
Atomization energy at 298.15 K (kcal/mol): -1866.110737051
Atomization enthalpy at 298.15 K (kcal/mol): -1876.779645069
Atomization free energy at 298.15 K (kcal/mol): -1729.211491084