Molecule SMILES: CCOC1CC(C)C1C
Rotational constants A, B, C (GHz): 3.43522, 0.84407, 0.75863
Dipole moment mu (Debye): 0.9086
Isotropic polarizability alpha (Bohr^3): 90.25
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1661.9594
Zero-point vibrational energy (Hartree): 0.227255
Internal energy at 0 K (Hartree): -389.486727
Internal energy at 298.15 K (Hartree): -389.47597
Enthalpy at 298.15 K (Hartree): -389.475026
Free energy at 298.15 K (Hartree): -389.522828
Heat capacity at 298.15 K (cal/mol K): 39.618
Atomization energy at 0 K (kcal/mol): -2286.394302436
Atomization energy at 298.15 K (kcal/mol): -2301.8630267951
Atomization enthalpy at 298.15 K (kcal/mol): -2316.089910843
Atomization free energy at 298.15 K (kcal/mol): -2119.680221352