Molecule SMILES: Cc1coc(c1O)OC
Rotational constants A, B, C (GHz): 3.15803, 1.24885, 0.93879
Dipole moment mu (Debye): 1.3843
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.1901
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1247.8106
Zero-point vibrational energy (Hartree): 0.134261
Internal energy at 0 K (Hartree): -458.976712
Internal energy at 298.15 K (Hartree): -458.967352
Enthalpy at 298.15 K (Hartree): -458.966408
Free energy at 298.15 K (Hartree): -459.011082
Heat capacity at 298.15 K (cal/mol K): 33.355
Atomization energy at 0 K (kcal/mol): -1694.3740739311
Atomization energy at 298.15 K (kcal/mol): -1703.6097513931
Atomization enthalpy at 298.15 K (kcal/mol): -1713.0926674011
Atomization free energy at 298.15 K (kcal/mol): -1579.545574512