Molecule SMILES: C(CO)COC(=O)CO
Rotational constants A, B, C (GHz): 6.94953, 0.5033, 0.47486
Dipole moment mu (Debye): 2.0474
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 2218.2218
Zero-point vibrational energy (Hartree): 0.155947
Internal energy at 0 K (Hartree): -497.312984
Internal energy at 298.15 K (Hartree): -497.301939
Enthalpy at 298.15 K (Hartree): -497.300995
Free energy at 298.15 K (Hartree): -497.351259
Heat capacity at 298.15 K (cal/mol K): 36.56
Atomization energy at 0 K (kcal/mol): -1768.3693077021
Atomization energy at 298.15 K (kcal/mol): -1778.324110478
Atomization enthalpy at 298.15 K (kcal/mol): -1788.9930184961
Atomization free energy at 298.15 K (kcal/mol): -1642.3642454841