Molecule SMILES: OCCC(OC=O)C#C
Rotational constants A, B, C (GHz): 1.89848, 1.0044, 0.68252
Dipole moment mu (Debye): 2.9086
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1577.8926
Zero-point vibrational energy (Hartree): 0.132036
Internal energy at 0 K (Hartree): -458.936599
Internal energy at 298.15 K (Hartree): -458.926282
Enthalpy at 298.15 K (Hartree): -458.925338
Free energy at 298.15 K (Hartree): -458.97328
Heat capacity at 298.15 K (cal/mol K): 35.193
Atomization energy at 0 K (kcal/mol): -1669.2028054141
Atomization energy at 298.15 K (kcal/mol): -1677.837956763
Atomization enthalpy at 298.15 K (kcal/mol): -1687.320872771
Atomization free energy at 298.15 K (kcal/mol): -1555.824479294