Molecule SMILES: C1C2COCCOC12
Rotational constants A, B, C (GHz): 3.28784, 2.21061, 1.49394
Dipole moment mu (Debye): 0.4307
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 861.8279
Zero-point vibrational energy (Hartree): 0.156023
Internal energy at 0 K (Hartree): -384.915195
Internal energy at 298.15 K (Hartree): -384.908453
Enthalpy at 298.15 K (Hartree): -384.907509
Free energy at 298.15 K (Hartree): -384.94581
Heat capacity at 298.15 K (cal/mol K): 27.005
Atomization energy at 0 K (kcal/mol): -1695.952886575
Atomization energy at 298.15 K (kcal/mol): -1707.719935343
Atomization enthalpy at 298.15 K (kcal/mol): -1717.796474865
Atomization free energy at 298.15 K (kcal/mol): -1574.780271166