Molecule SMILES: CC#CCC(=O)C(C)O
Rotational constants A, B, C (GHz): 2.60823, 0.87129, 0.74686
Dipole moment mu (Debye): 3.2707
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1589.0547
Zero-point vibrational energy (Hartree): 0.155169
Internal energy at 0 K (Hartree): -423.024781
Internal energy at 298.15 K (Hartree): -423.013873
Enthalpy at 298.15 K (Hartree): -423.012928
Free energy at 298.15 K (Hartree): -423.062628
Heat capacity at 298.15 K (cal/mol K): 37.502
Atomization energy at 0 K (kcal/mol): -1860.8710369011
Atomization energy at 298.15 K (kcal/mol): -1870.9130634281
Atomization enthalpy at 298.15 K (kcal/mol): -1881.581343937
Atomization free energy at 298.15 K (kcal/mol): -1735.1094481751