Molecule SMILES: CC(C=O)C(O)CC#C
Rotational constants A, B, C (GHz): 3.39973, 0.78665, 0.75369
Dipole moment mu (Debye): 3.1423
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1557.1684
Zero-point vibrational energy (Hartree): 0.154439
Internal energy at 0 K (Hartree): -422.996873
Internal energy at 298.15 K (Hartree): -422.985991
Enthalpy at 298.15 K (Hartree): -422.985047
Free energy at 298.15 K (Hartree): -423.033931
Heat capacity at 298.15 K (cal/mol K): 37.987
Atomization energy at 0 K (kcal/mol): -1843.358515729
Atomization energy at 298.15 K (kcal/mol): -1853.41685749
Atomization enthalpy at 298.15 K (kcal/mol): -1864.085765508
Atomization free energy at 298.15 K (kcal/mol): -1717.101822402