Molecule SMILES: CCOC1CC(C)C1
Rotational constants A, B, C (GHz): 6.02342, 0.88505, 0.8556
Dipole moment mu (Debye): 0.9795
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1463.874
Zero-point vibrational energy (Hartree): 0.199053
Internal energy at 0 K (Hartree): -350.198701
Internal energy at 298.15 K (Hartree): -350.189351
Enthalpy at 298.15 K (Hartree): -350.188407
Free energy at 298.15 K (Hartree): -350.233215
Heat capacity at 298.15 K (cal/mol K): 34.123
Atomization energy at 0 K (kcal/mol): -2009.8460660641
Atomization energy at 298.15 K (kcal/mol): -2023.531409845
Atomization enthalpy at 298.15 K (kcal/mol): -2035.979933387
Atomization free energy at 298.15 K (kcal/mol): -1864.634208374