Molecule SMILES: OCC(O)C(CO)C#C
Rotational constants A, B, C (GHz): 2.44893, 1.00991, 0.74717
Dipole moment mu (Debye): 1.8668
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1479.7309
Zero-point vibrational energy (Hartree): 0.156222
Internal energy at 0 K (Hartree): -460.10961
Internal energy at 298.15 K (Hartree): -460.099098
Enthalpy at 298.15 K (Hartree): -460.098153
Free energy at 298.15 K (Hartree): -460.145433
Heat capacity at 298.15 K (cal/mol K): 38.084
Atomization energy at 0 K (kcal/mol): -1777.4261450991
Atomization energy at 298.15 K (kcal/mol): -1787.716037681
Atomization enthalpy at 298.15 K (kcal/mol): -1798.38431819
Atomization free energy at 298.15 K (kcal/mol): -1650.1384544851