Molecule SMILES: CC#CCC(O)C=O
Rotational constants A, B, C (GHz): 4.34135, 0.93422, 0.80415
Dipole moment mu (Debye): 2.719
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1391.5795
Zero-point vibrational energy (Hartree): 0.12726
Internal energy at 0 K (Hartree): -383.726395
Internal energy at 298.15 K (Hartree): -383.716989
Enthalpy at 298.15 K (Hartree): -383.716045
Free energy at 298.15 K (Hartree): -383.762665
Heat capacity at 298.15 K (cal/mol K): 31.648
Atomization energy at 0 K (kcal/mol): -1577.8218072891
Atomization energy at 298.15 K (kcal/mol): -1586.1400665931
Atomization enthalpy at 298.15 K (kcal/mol): -1595.030614105
Atomization free energy at 298.15 K (kcal/mol): -1473.5687170471