Molecule SMILES: O=C(OCC1CO1)C#C
Rotational constants A, B, C (GHz): 4.66022, 0.74918, 0.67016
Dipole moment mu (Debye): 1.7567
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1597.952
Zero-point vibrational energy (Hartree): 0.109672
Internal energy at 0 K (Hartree): -457.721925
Internal energy at 298.15 K (Hartree): -457.712914
Enthalpy at 298.15 K (Hartree): -457.71197
Free energy at 298.15 K (Hartree): -457.757284
Heat capacity at 298.15 K (cal/mol K): 31.105
Atomization energy at 0 K (kcal/mol): -1534.8355582621
Atomization energy at 298.15 K (kcal/mol): -1542.5131308771
Atomization enthalpy at 298.15 K (kcal/mol): -1550.810054875
Atomization free energy at 298.15 K (kcal/mol): -1433.9986270161