Molecule SMILES: O1C2C1C1C3OC1C23
Rotational constants A, B, C (GHz): 5.48185, 2.14181, 2.03469
Dipole moment mu (Debye): 1.9829
Isotropic polarizability alpha (Bohr^3): 58.65
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 674.6645
Zero-point vibrational energy (Hartree): 0.108636
Internal energy at 0 K (Hartree): -382.437912
Internal energy at 298.15 K (Hartree): -382.432834
Enthalpy at 298.15 K (Hartree): -382.43189
Free energy at 298.15 K (Hartree): -382.466818
Heat capacity at 298.15 K (cal/mol K): 21.484
Atomization energy at 0 K (kcal/mol): -1397.138748356
Atomization energy at 298.15 K (kcal/mol): -1406.3957611241
Atomization enthalpy at 298.15 K (kcal/mol): -1414.100316626
Atomization free energy at 298.15 K (kcal/mol): -1301.6356436101