Molecule SMILES: C1COCC2(CO1)CO2
Rotational constants A, B, C (GHz): 2.69797, 1.55041, 1.18746
Dipole moment mu (Debye): 1.5579
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1079.7341
Zero-point vibrational energy (Hartree): 0.160021
Internal energy at 0 K (Hartree): -460.125729
Internal energy at 298.15 K (Hartree): -460.117757
Enthalpy at 298.15 K (Hartree): -460.116813
Free energy at 298.15 K (Hartree): -460.15843
Heat capacity at 298.15 K (cal/mol K): 30.695
Atomization energy at 0 K (kcal/mol): -1787.5409626701
Atomization energy at 298.15 K (kcal/mol): -1799.424728112
Atomization enthalpy at 298.15 K (kcal/mol): -1810.09363613
Atomization free energy at 298.15 K (kcal/mol): -1658.294188958