Molecule SMILES: CC12OCCOC1C2O
Rotational constants A, B, C (GHz): 2.17976, 1.77635, 1.4617
Dipole moment mu (Debye): 1.9348
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1012.761
Zero-point vibrational energy (Hartree): 0.159031
Internal energy at 0 K (Hartree): -460.128702
Internal energy at 298.15 K (Hartree): -460.120349
Enthalpy at 298.15 K (Hartree): -460.119405
Free energy at 298.15 K (Hartree): -460.16111
Heat capacity at 298.15 K (cal/mol K): 32.597
Atomization energy at 0 K (kcal/mol): -1789.4065469271
Atomization energy at 298.15 K (kcal/mol): -1801.05123144
Atomization enthalpy at 298.15 K (kcal/mol): -1811.720139458
Atomization free energy at 298.15 K (kcal/mol): -1659.9759130781