Molecule SMILES: CCOC(C)C1CO1
Rotational constants A, B, C (GHz): 3.97304, 1.0811, 0.90831
Dipole moment mu (Debye): 1.6337
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3404
Electronic spatial extent r2 (Bohr^2): 1318.3934
Zero-point vibrational energy (Hartree): 0.174347
Internal energy at 0 K (Hartree): -386.113312
Internal energy at 298.15 K (Hartree): -386.103741
Enthalpy at 298.15 K (Hartree): -386.102797
Free energy at 298.15 K (Hartree): -386.148664
Heat capacity at 298.15 K (cal/mol K): 33.457
Atomization energy at 0 K (kcal/mol): -1819.9304672141
Atomization energy at 298.15 K (kcal/mol): -1831.699398509
Atomization enthalpy at 298.15 K (kcal/mol): -1842.961930041
Atomization free energy at 298.15 K (kcal/mol): -1688.359400166