Molecule SMILES: CC1CCOC(C)C1
Rotational constants A, B, C (GHz): 3.18267, 1.61044, 1.1539
Dipole moment mu (Debye): 1.1982
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1112.1257
Zero-point vibrational energy (Hartree): 0.20127
Internal energy at 0 K (Hartree): -350.232307
Internal energy at 298.15 K (Hartree): -350.223909
Enthalpy at 298.15 K (Hartree): -350.222964
Free energy at 298.15 K (Hartree): -350.264552
Heat capacity at 298.15 K (cal/mol K): 32.798
Atomization energy at 0 K (kcal/mol): -2030.934133518
Atomization energy at 298.15 K (kcal/mol): -2045.216865867
Atomization enthalpy at 298.15 K (kcal/mol): -2057.6647619
Atomization free energy at 298.15 K (kcal/mol): -1884.298457907