Molecule SMILES: CC1(CCO)C2COC12
Rotational constants A, B, C (GHz): 3.94219, 0.8725, 0.8351
Dipole moment mu (Debye): 0.8554
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1453.3497
Zero-point vibrational energy (Hartree): 0.181197
Internal energy at 0 K (Hartree): -424.172493
Internal energy at 298.15 K (Hartree): -424.162972
Enthalpy at 298.15 K (Hartree): -424.162028
Free energy at 298.15 K (Hartree): -424.207134
Heat capacity at 298.15 K (cal/mol K): 35.307
Atomization energy at 0 K (kcal/mol): -1953.219026395
Atomization energy at 298.15 K (kcal/mol): -1965.9085133931
Atomization enthalpy at 298.15 K (kcal/mol): -1977.7634134211
Atomization free energy at 298.15 K (kcal/mol): -1812.074682043