Molecule SMILES: CC1COCCOC1
Rotational constants A, B, C (GHz): 3.21026, 1.79477, 1.27349
Dipole moment mu (Debye): 1.6326
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1003.6061
Zero-point vibrational energy (Hartree): 0.178374
Internal energy at 0 K (Hartree): -386.132945
Internal energy at 298.15 K (Hartree): -386.124983
Enthalpy at 298.15 K (Hartree): -386.124039
Free energy at 298.15 K (Hartree): -386.165071
Heat capacity at 298.15 K (cal/mol K): 30.298
Atomization energy at 0 K (kcal/mol): -1832.2503514111
Atomization energy at 298.15 K (kcal/mol): -1845.028944687
Atomization enthalpy at 298.15 K (kcal/mol): -1856.291476219
Atomization free energy at 298.15 K (kcal/mol): -1698.654940329