Molecule SMILES: COC1OC2C3OC1C23
Rotational constants A, B, C (GHz): 3.9699, 1.40996, 1.25964
Dipole moment mu (Debye): 2.3268
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1023.2634
Zero-point vibrational energy (Hartree): 0.136032
Internal energy at 0 K (Hartree): -458.89538
Internal energy at 298.15 K (Hartree): -458.888083
Enthalpy at 298.15 K (Hartree): -458.887138
Free energy at 298.15 K (Hartree): -458.927361
Heat capacity at 298.15 K (cal/mol K): 28.059
Atomization energy at 0 K (kcal/mol): -1643.3375119431
Atomization energy at 298.15 K (kcal/mol): -1653.867740472
Atomization enthalpy at 298.15 K (kcal/mol): -1663.350028971
Atomization free energy at 298.15 K (kcal/mol): -1527.0098935231