Molecule SMILES: OCC1(O)CC2COC12
Rotational constants A, B, C (GHz): 2.56169, 1.57186, 1.22224
Dipole moment mu (Debye): 1.8888
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1064.4781
Zero-point vibrational energy (Hartree): 0.159245
Internal energy at 0 K (Hartree): -460.119446
Internal energy at 298.15 K (Hartree): -460.111066
Enthalpy at 298.15 K (Hartree): -460.110122
Free energy at 298.15 K (Hartree): -460.152739
Heat capacity at 298.15 K (cal/mol K): 32.378
Atomization energy at 0 K (kcal/mol): -1783.5983236231
Atomization energy at 298.15 K (kcal/mol): -1795.226065393
Atomization enthalpy at 298.15 K (kcal/mol): -1805.894973411
Atomization free energy at 298.15 K (kcal/mol): -1654.723035239