Molecule SMILES: CC1COC(CCO)C1
Rotational constants A, B, C (GHz): 4.75594, 0.7087, 0.65731
Dipole moment mu (Debye): 1.3485
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 1772.3903
Zero-point vibrational energy (Hartree): 0.205464
Internal energy at 0 K (Hartree): -425.435507
Internal energy at 298.15 K (Hartree): -425.425308
Enthalpy at 298.15 K (Hartree): -425.424364
Free energy at 298.15 K (Hartree): -425.471687
Heat capacity at 298.15 K (cal/mol K): 36.849
Atomization energy at 0 K (kcal/mol): -2117.920058607
Atomization energy at 298.15 K (kcal/mol): -2131.961199991
Atomization enthalpy at 298.15 K (kcal/mol): -2145.002092029
Atomization free energy at 298.15 K (kcal/mol): -1964.370488834