Molecule SMILES: C#CCOC(CO)CO
Rotational constants A, B, C (GHz): 2.65236, 0.93152, 0.82974
Dipole moment mu (Debye): 1.966
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1452.3437
Zero-point vibrational energy (Hartree): 0.156847
Internal energy at 0 K (Hartree): -460.101562
Internal energy at 298.15 K (Hartree): -460.091495
Enthalpy at 298.15 K (Hartree): -460.09055
Free energy at 298.15 K (Hartree): -460.137123
Heat capacity at 298.15 K (cal/mol K): 36.34
Atomization energy at 0 K (kcal/mol): -1772.3759526671
Atomization energy at 298.15 K (kcal/mol): -1782.945086754
Atomization enthalpy at 298.15 K (kcal/mol): -1793.613367263
Atomization free energy at 298.15 K (kcal/mol): -1644.923854695