Molecule SMILES: CCOC(C)C1CCC1
Rotational constants A, B, C (GHz): 2.36759, 1.00642, 0.82048
Dipole moment mu (Debye): 1.0521
Isotropic polarizability alpha (Bohr^3): 90.09
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 1571.8094
Zero-point vibrational energy (Hartree): 0.227646
Internal energy at 0 K (Hartree): -389.483962
Internal energy at 298.15 K (Hartree): -389.473304
Enthalpy at 298.15 K (Hartree): -389.47236
Free energy at 298.15 K (Hartree): -389.52053
Heat capacity at 298.15 K (cal/mol K): 38.894
Atomization energy at 0 K (kcal/mol): -2284.6592400511
Atomization energy at 298.15 K (kcal/mol): -2300.190087801
Atomization enthalpy at 298.15 K (kcal/mol): -2314.416971849
Atomization free energy at 298.15 K (kcal/mol): -2118.23820567