Molecule SMILES: OCC(O)CC(O)C#C
Rotational constants A, B, C (GHz): 2.74825, 0.92679, 0.8749
Dipole moment mu (Debye): 1.1763
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1408.885
Zero-point vibrational energy (Hartree): 0.156634
Internal energy at 0 K (Hartree): -460.110201
Internal energy at 298.15 K (Hartree): -460.099924
Enthalpy at 298.15 K (Hartree): -460.09898
Free energy at 298.15 K (Hartree): -460.14572
Heat capacity at 298.15 K (cal/mol K): 37.769
Atomization energy at 0 K (kcal/mol): -1777.7970029181
Atomization energy at 298.15 K (kcal/mol): -1788.234360115
Atomization enthalpy at 298.15 K (kcal/mol): -1798.903268133
Atomization free energy at 298.15 K (kcal/mol): -1650.318549568