Molecule SMILES: C(COCCOC=O)O
Rotational constants A, B, C (GHz): 2.4363, 0.8154, 0.68374
Dipole moment mu (Debye): 3.9533
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1656.0793
Zero-point vibrational energy (Hartree): 0.156917
Internal energy at 0 K (Hartree): -497.302192
Internal energy at 298.15 K (Hartree): -497.291963
Enthalpy at 298.15 K (Hartree): -497.291019
Free energy at 298.15 K (Hartree): -497.33941
Heat capacity at 298.15 K (cal/mol K): 34.738
Atomization energy at 0 K (kcal/mol): -1761.5972305741
Atomization energy at 298.15 K (kcal/mol): -1772.064080694
Atomization enthalpy at 298.15 K (kcal/mol): -1782.732988712
Atomization free energy at 298.15 K (kcal/mol): -1634.928891343