Molecule SMILES: OC1C2COCOC12
Rotational constants A, B, C (GHz): 3.17168, 2.2087, 1.93965
Dipole moment mu (Debye): 2.521
Isotropic polarizability alpha (Bohr^3): 59.44
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 763.64
Zero-point vibrational energy (Hartree): 0.131997
Internal energy at 0 K (Hartree): -420.846854
Internal energy at 298.15 K (Hartree): -420.840032
Enthalpy at 298.15 K (Hartree): -420.839088
Free energy at 298.15 K (Hartree): -420.877712
Heat capacity at 298.15 K (cal/mol K): 26.242
Atomization energy at 0 K (kcal/mol): -1516.7350611571
Atomization energy at 298.15 K (kcal/mol): -1526.6741762081
Atomization enthalpy at 298.15 K (kcal/mol): -1535.56472372
Atomization free energy at 298.15 K (kcal/mol): -1408.829868535