Molecule SMILES: OCC1C2OC(C=O)C12
Rotational constants A, B, C (GHz): 2.38658, 1.40403, 1.0825
Dipole moment mu (Debye): 3.8341
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1137.5171
Zero-point vibrational energy (Hartree): 0.134163
Internal energy at 0 K (Hartree): -458.905894
Internal energy at 298.15 K (Hartree): -458.897307
Enthalpy at 298.15 K (Hartree): -458.896363
Free energy at 298.15 K (Hartree): -458.939648
Heat capacity at 298.15 K (cal/mol K): 31.162
Atomization energy at 0 K (kcal/mol): -1649.9351415691
Atomization energy at 298.15 K (kcal/mol): -1659.6558834881
Atomization enthalpy at 298.15 K (kcal/mol): -1669.1387994961
Atomization free energy at 298.15 K (kcal/mol): -1534.720096606