Molecule SMILES: OC1C2C3C2C2OC3C12
Rotational constants A, B, C (GHz): 3.42362, 1.78411, 1.58396
Dipole moment mu (Debye): 1.2094
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 869.8059
Zero-point vibrational energy (Hartree): 0.139064
Internal energy at 0 K (Hartree): -421.790022
Internal energy at 298.15 K (Hartree): -421.783899
Enthalpy at 298.15 K (Hartree): -421.782954
Free energy at 298.15 K (Hartree): -421.820261
Heat capacity at 298.15 K (cal/mol K): 26.183
Atomization energy at 0 K (kcal/mol): -1713.9002714841
Atomization energy at 298.15 K (kcal/mol): -1725.1678230881
Atomization enthalpy at 298.15 K (kcal/mol): -1734.650111587
Atomization free energy at 298.15 K (kcal/mol): -1596.735556058