Molecule SMILES: C(C(CO)OC=O)O
Rotational constants A, B, C (GHz): 2.67308, 1.52795, 1.32029
Dipole moment mu (Debye): 3.786
Isotropic polarizability alpha (Bohr^3): 58.07
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 990.1709
Zero-point vibrational energy (Hartree): 0.129176
Internal energy at 0 K (Hartree): -458.019041
Internal energy at 298.15 K (Hartree): -458.010362
Enthalpy at 298.15 K (Hartree): -458.009417
Free energy at 298.15 K (Hartree): -458.052907
Heat capacity at 298.15 K (cal/mol K): 30.389
Atomization energy at 0 K (kcal/mol): -1488.1081005771
Atomization energy at 298.15 K (kcal/mol): -1496.881303906
Atomization enthalpy at 298.15 K (kcal/mol): -1505.771223909
Atomization free energy at 298.15 K (kcal/mol): -1381.8344313551