Molecule SMILES: CCOC1C(C)C1C
Rotational constants A, B, C (GHz): 3.14339, 1.26085, 1.13463
Dipole moment mu (Debye): 0.9259
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1214.5068
Zero-point vibrational energy (Hartree): 0.198236
Internal energy at 0 K (Hartree): -350.191333
Internal energy at 298.15 K (Hartree): -350.181404
Enthalpy at 298.15 K (Hartree): -350.18046
Free energy at 298.15 K (Hartree): -350.226122
Heat capacity at 298.15 K (cal/mol K): 35.628
Atomization energy at 0 K (kcal/mol): -2005.222579752
Atomization energy at 298.15 K (kcal/mol): -2018.544595822
Atomization enthalpy at 298.15 K (kcal/mol): -2030.993119364
Atomization free energy at 298.15 K (kcal/mol): -1860.183287037