Molecule SMILES: OC1C2COC11CCC21
Rotational constants A, B, C (GHz): 2.737, 1.73041, 1.57297
Dipole moment mu (Debye): 2.7311
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 950.452
Zero-point vibrational energy (Hartree): 0.160731
Internal energy at 0 K (Hartree): -422.948863
Internal energy at 298.15 K (Hartree): -422.941644
Enthalpy at 298.15 K (Hartree): -422.940699
Free energy at 298.15 K (Hartree): -422.979924
Heat capacity at 298.15 K (cal/mol K): 30.105
Atomization energy at 0 K (kcal/mol): -1813.2318086391
Atomization energy at 298.15 K (kcal/mol): -1825.588715867
Atomization enthalpy at 298.15 K (kcal/mol): -1836.256996376
Atomization free energy at 298.15 K (kcal/mol): -1683.211943839