Molecule SMILES: CCOC1CCC1OC
Rotational constants A, B, C (GHz): 2.60745, 0.97066, 0.78327
Dipole moment mu (Debye): 1.3759
Isotropic polarizability alpha (Bohr^3): 84.13
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1583.6095
Zero-point vibrational energy (Hartree): 0.203574
Internal energy at 0 K (Hartree): -425.395851
Internal energy at 298.15 K (Hartree): -425.385392
Enthalpy at 298.15 K (Hartree): -425.384448
Free energy at 298.15 K (Hartree): -425.432181
Heat capacity at 298.15 K (cal/mol K): 37.286
Atomization energy at 0 K (kcal/mol): -2093.0355617031
Atomization energy at 298.15 K (kcal/mol): -2106.9135507471
Atomization enthalpy at 298.15 K (kcal/mol): -2119.954442785
Atomization free energy at 298.15 K (kcal/mol): -1939.5801182801