Molecule SMILES: OCC(O)CC(=O)C#C
Rotational constants A, B, C (GHz): 3.20705, 0.86473, 0.75661
Dipole moment mu (Debye): 3.802
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0673
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1481.3304
Zero-point vibrational energy (Hartree): 0.132374
Internal energy at 0 K (Hartree): -458.928684
Internal energy at 298.15 K (Hartree): -458.918589
Enthalpy at 298.15 K (Hartree): -458.917645
Free energy at 298.15 K (Hartree): -458.964958
Heat capacity at 298.15 K (cal/mol K): 35.57
Atomization energy at 0 K (kcal/mol): -1664.2360716791
Atomization energy at 298.15 K (kcal/mol): -1673.010530026
Atomization enthalpy at 298.15 K (kcal/mol): -1682.493446034
Atomization free energy at 298.15 K (kcal/mol): -1550.6023493961