Molecule SMILES: CC(=O)CCC(O)C#C
Rotational constants A, B, C (GHz): 3.87091, 0.68763, 0.619
Dipole moment mu (Debye): 1.2732
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1789.1913
Zero-point vibrational energy (Hartree): 0.154464
Internal energy at 0 K (Hartree): -423.011188
Internal energy at 298.15 K (Hartree): -423.000319
Enthalpy at 298.15 K (Hartree): -422.999374
Free energy at 298.15 K (Hartree): -423.048752
Heat capacity at 298.15 K (cal/mol K): 37.897
Atomization energy at 0 K (kcal/mol): -1852.3413070641
Atomization energy at 298.15 K (kcal/mol): -1862.407806442
Atomization enthalpy at 298.15 K (kcal/mol): -1873.076086951
Atomization free energy at 298.15 K (kcal/mol): -1726.402133291