Molecule SMILES: CC1OC(CCO)C1C
Rotational constants A, B, C (GHz): 2.93221, 0.85796, 0.77045
Dipole moment mu (Debye): 1.0244
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1599.9797
Zero-point vibrational energy (Hartree): 0.203942
Internal energy at 0 K (Hartree): -425.413032
Internal energy at 298.15 K (Hartree): -425.402387
Enthalpy at 298.15 K (Hartree): -425.401443
Free energy at 298.15 K (Hartree): -425.4497
Heat capacity at 298.15 K (cal/mol K): 38.329
Atomization energy at 0 K (kcal/mol): -2103.8167938321
Atomization energy at 298.15 K (kcal/mol): -2117.578066202
Atomization enthalpy at 298.15 K (kcal/mol): -2130.61895824
Atomization free energy at 298.15 K (kcal/mol): -1950.5734484511