Molecule SMILES: O1C2C3OC4C1C2C34
Rotational constants A, B, C (GHz): 3.79992, 2.94837, 2.84696
Dipole moment mu (Debye): 2.783
Isotropic polarizability alpha (Bohr^3): 58.31
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 591.8237
Zero-point vibrational energy (Hartree): 0.109514
Internal energy at 0 K (Hartree): -382.440003
Internal energy at 298.15 K (Hartree): -382.435338
Enthalpy at 298.15 K (Hartree): -382.434393
Free energy at 298.15 K (Hartree): -382.468484
Heat capacity at 298.15 K (cal/mol K): 20.256
Atomization energy at 0 K (kcal/mol): -1398.450869675
Atomization energy at 298.15 K (kcal/mol): -1407.96704366
Atomization enthalpy at 298.15 K (kcal/mol): -1415.670971653
Atomization free energy at 298.15 K (kcal/mol): -1302.681073604