Molecule SMILES: C1CC2COCCC2O1
Rotational constants A, B, C (GHz): 3.18115, 1.39927, 1.03951
Dipole moment mu (Debye): 1.2248
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 1168.7205
Zero-point vibrational energy (Hartree): 0.186278
Internal energy at 0 K (Hartree): -424.237822
Internal energy at 298.15 K (Hartree): -424.230232
Enthalpy at 298.15 K (Hartree): -424.229288
Free energy at 298.15 K (Hartree): -424.269963
Heat capacity at 298.15 K (cal/mol K): 30.221
Atomization energy at 0 K (kcal/mol): -1994.2135618561
Atomization energy at 298.15 K (kcal/mol): -2008.114768733
Atomization enthalpy at 298.15 K (kcal/mol): -2019.969668761
Atomization free energy at 298.15 K (kcal/mol): -1851.500445004