Molecule SMILES: OCCC(CO)C#C
Rotational constants A, B, C (GHz): 3.19763, 1.07219, 0.83495
Dipole moment mu (Debye): 0.8523
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0439
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1333.5345
Zero-point vibrational energy (Hartree): 0.15116
Internal energy at 0 K (Hartree): -384.893254
Internal energy at 298.15 K (Hartree): -384.88348
Enthalpy at 298.15 K (Hartree): -384.882536
Free energy at 298.15 K (Hartree): -384.928301
Heat capacity at 298.15 K (cal/mol K): 34.403
Atomization energy at 0 K (kcal/mol): -1682.1847116061
Atomization energy at 298.15 K (kcal/mol): -1692.0491530861
Atomization enthalpy at 298.15 K (kcal/mol): -1702.125692608
Atomization free energy at 298.15 K (kcal/mol): -1563.793216085