Molecule SMILES: CC(C)C(=O)C(O)C#C
Rotational constants A, B, C (GHz): 2.20405, 1.18901, 0.96844
Dipole moment mu (Debye): 2.9434
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1320.6191
Zero-point vibrational energy (Hartree): 0.155004
Internal energy at 0 K (Hartree): -423.01045
Internal energy at 298.15 K (Hartree): -422.999852
Enthalpy at 298.15 K (Hartree): -422.998908
Free energy at 298.15 K (Hartree): -423.047483
Heat capacity at 298.15 K (cal/mol K): 37.794
Atomization energy at 0 K (kcal/mol): -1851.8782054221
Atomization energy at 298.15 K (kcal/mol): -1862.114759739
Atomization enthalpy at 298.15 K (kcal/mol): -1872.783667757
Atomization free energy at 298.15 K (kcal/mol): -1725.60582437