Molecule SMILES: CCOC(CO)CO
Rotational constants A, B, C (GHz): 2.76268, 1.35522, 1.14917
Dipole moment mu (Debye): 2.1676
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1155.0927
Zero-point vibrational energy (Hartree): 0.175873
Internal energy at 0 K (Hartree): -423.26334
Internal energy at 298.15 K (Hartree): -423.253808
Enthalpy at 298.15 K (Hartree): -423.252863
Free energy at 298.15 K (Hartree): -423.29787
Heat capacity at 298.15 K (cal/mol K): 34.124
Atomization energy at 0 K (kcal/mol): -1777.3985347031
Atomization energy at 298.15 K (kcal/mol): -1789.1913113401
Atomization enthalpy at 298.15 K (kcal/mol): -1800.453215363
Atomization free energy at 298.15 K (kcal/mol): -1645.0556315851