Molecule SMILES: OCC1C2COC1C2=O
Rotational constants A, B, C (GHz): 3.03687, 1.25828, 1.12808
Dipole moment mu (Debye): 1.9656
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1113.4413
Zero-point vibrational energy (Hartree): 0.136194
Internal energy at 0 K (Hartree): -458.933113
Internal energy at 298.15 K (Hartree): -458.925127
Enthalpy at 298.15 K (Hartree): -458.924183
Free energy at 298.15 K (Hartree): -458.966052
Heat capacity at 298.15 K (cal/mol K): 29.984
Atomization energy at 0 K (kcal/mol): -1667.0153090401
Atomization energy at 298.15 K (kcal/mol): -1677.113183868
Atomization enthalpy at 298.15 K (kcal/mol): -1686.5960998761
Atomization free energy at 298.15 K (kcal/mol): -1551.2888442421