Molecule SMILES: CCOC1(C)CC1C
Rotational constants A, B, C (GHz): 2.84138, 1.42348, 1.13799
Dipole moment mu (Debye): 0.9308
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1188.231
Zero-point vibrational energy (Hartree): 0.197559
Internal energy at 0 K (Hartree): -350.196583
Internal energy at 298.15 K (Hartree): -350.186672
Enthalpy at 298.15 K (Hartree): -350.185727
Free energy at 298.15 K (Hartree): -350.231159
Heat capacity at 298.15 K (cal/mol K): 36.221
Atomization energy at 0 K (kcal/mol): -2008.517002002
Atomization energy at 298.15 K (kcal/mol): -2021.850313234
Atomization enthalpy at 298.15 K (kcal/mol): -2034.298209267
Atomization free energy at 298.15 K (kcal/mol): -1863.34404987