Molecule SMILES: CC1OCCC2CC2O1
Rotational constants A, B, C (GHz): 2.63555, 1.53929, 1.06954
Dipole moment mu (Debye): 1.757
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1173.7073
Zero-point vibrational energy (Hartree): 0.183544
Internal energy at 0 K (Hartree): -424.220457
Internal energy at 298.15 K (Hartree): -424.21221
Enthalpy at 298.15 K (Hartree): -424.211266
Free energy at 298.15 K (Hartree): -424.252886
Heat capacity at 298.15 K (cal/mol K): 32.853
Atomization energy at 0 K (kcal/mol): -1983.3168680711
Atomization energy at 298.15 K (kcal/mol): -1996.8058015351
Atomization enthalpy at 298.15 K (kcal/mol): -2008.660701563
Atomization free energy at 298.15 K (kcal/mol): -1840.7844738111