Molecule SMILES: CC(C)(C#CCC=O)O
Rotational constants A, B, C (GHz): 3.73851, 0.60968, 0.59322
Dipole moment mu (Debye): 1.462
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1918.1886
Zero-point vibrational energy (Hartree): 0.154083
Internal energy at 0 K (Hartree): -423.01118
Internal energy at 298.15 K (Hartree): -423.000128
Enthalpy at 298.15 K (Hartree): -422.999183
Free energy at 298.15 K (Hartree): -423.049352
Heat capacity at 298.15 K (cal/mol K): 38.36
Atomization energy at 0 K (kcal/mol): -1852.3362869921
Atomization energy at 298.15 K (kcal/mol): -1862.2879522231
Atomization enthalpy at 298.15 K (kcal/mol): -1872.956232732
Atomization free energy at 298.15 K (kcal/mol): -1726.778638691