Molecule SMILES: CC1CC(C)OC(C)C1
Rotational constants A, B, C (GHz): 1.76432, 1.5415, 0.88065
Dipole moment mu (Debye): 1.0939
Isotropic polarizability alpha (Bohr^3): 90.12
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1432.1432
Zero-point vibrational energy (Hartree): 0.22879
Internal energy at 0 K (Hartree): -389.527176
Internal energy at 298.15 K (Hartree): -389.517252
Enthalpy at 298.15 K (Hartree): -389.516308
Free energy at 298.15 K (Hartree): -389.56122
Heat capacity at 298.15 K (cal/mol K): 38.628
Atomization energy at 0 K (kcal/mol): -2311.776413977
Atomization energy at 298.15 K (kcal/mol): -2327.7678533331
Atomization enthalpy at 298.15 K (kcal/mol): -2341.994737381
Atomization free energy at 298.15 K (kcal/mol): -2143.77154688