Molecule SMILES: CC1C2OC(CCO)C12
Rotational constants A, B, C (GHz): 3.21841, 0.93697, 0.8464
Dipole moment mu (Debye): 0.9913
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1443.8899
Zero-point vibrational energy (Hartree): 0.181582
Internal energy at 0 K (Hartree): -424.175293
Internal energy at 298.15 K (Hartree): -424.165888
Enthalpy at 298.15 K (Hartree): -424.164944
Free energy at 298.15 K (Hartree): -424.209903
Heat capacity at 298.15 K (cal/mol K): 34.977
Atomization energy at 0 K (kcal/mol): -1954.9760515951
Atomization energy at 298.15 K (kcal/mol): -1967.738329637
Atomization enthalpy at 298.15 K (kcal/mol): -1979.593229665
Atomization free energy at 298.15 K (kcal/mol): -1813.812254464