Molecule SMILES: C1C2C1C1OCOCC21
Rotational constants A, B, C (GHz): 2.92848, 1.73339, 1.44659
Dipole moment mu (Debye): 1.9203
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 962.501
Zero-point vibrational energy (Hartree): 0.162318
Internal energy at 0 K (Hartree): -422.990671
Internal energy at 298.15 K (Hartree): -422.983727
Enthalpy at 298.15 K (Hartree): -422.982783
Free energy at 298.15 K (Hartree): -423.021973
Heat capacity at 298.15 K (cal/mol K): 28.235
Atomization energy at 0 K (kcal/mol): -1839.4667049111
Atomization energy at 298.15 K (kcal/mol): -1851.996177114
Atomization enthalpy at 298.15 K (kcal/mol): -1862.665085132
Atomization free energy at 298.15 K (kcal/mol): -1709.59806978