Molecule SMILES: CC(=O)OCCOC
Rotational constants A, B, C (GHz): 5.12176, 0.88062, 0.79647
Dipole moment mu (Debye): 2.5875
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1453.8538
Zero-point vibrational energy (Hartree): 0.150715
Internal energy at 0 K (Hartree): -422.102771
Internal energy at 298.15 K (Hartree): -422.092958
Enthalpy at 298.15 K (Hartree): -422.092014
Free energy at 298.15 K (Hartree): -422.139335
Heat capacity at 298.15 K (cal/mol K): 32.308
Atomization energy at 0 K (kcal/mol): -1676.9826619961
Atomization energy at 298.15 K (kcal/mol): -1686.822003116
Atomization enthalpy at 298.15 K (kcal/mol): -1696.898542638
Atomization free energy at 298.15 K (kcal/mol): -1559.287073956