Molecule SMILES: OCCC(=O)C(O)C#C
Rotational constants A, B, C (GHz): 2.6446, 0.90938, 0.72364
Dipole moment mu (Debye): 2.5003
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1525.6385
Zero-point vibrational energy (Hartree): 0.131595
Internal energy at 0 K (Hartree): -458.930214
Internal energy at 298.15 K (Hartree): -458.919836
Enthalpy at 298.15 K (Hartree): -458.918892
Free energy at 298.15 K (Hartree): -458.967519
Heat capacity at 298.15 K (cal/mol K): 36.016
Atomization energy at 0 K (kcal/mol): -1665.1961604491
Atomization energy at 298.15 K (kcal/mol): -1673.793033749
Atomization enthalpy at 298.15 K (kcal/mol): -1683.275949757
Atomization free energy at 298.15 K (kcal/mol): -1552.209399945