Molecule SMILES: C(COC=O)O
Rotational constants A, B, C (GHz): 7.43799, 2.17321, 1.82085
Dipole moment mu (Debye): 3.2052
Isotropic polarizability alpha (Bohr^3): 44.01
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 648.7955
Zero-point vibrational energy (Hartree): 0.095121
Internal energy at 0 K (Hartree): -343.517848
Internal energy at 298.15 K (Hartree): -343.511052
Enthalpy at 298.15 K (Hartree): -343.510108
Free energy at 298.15 K (Hartree): -343.54935
Heat capacity at 298.15 K (cal/mol K): 22.123
Atomization energy at 0 K (kcal/mol): -1118.3195569131
Atomization energy at 298.15 K (kcal/mol): -1124.719521204
Atomization enthalpy at 298.15 K (kcal/mol): -1131.239339714
Atomization free energy at 298.15 K (kcal/mol): -1042.443678669