Molecule SMILES: O=C1OCCC2CC2O1
Rotational constants A, B, C (GHz): 2.80684, 1.67738, 1.20704
Dipole moment mu (Debye): 4.797
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1019.8333
Zero-point vibrational energy (Hartree): 0.137285
Internal energy at 0 K (Hartree): -458.982555
Internal energy at 298.15 K (Hartree): -458.975131
Enthalpy at 298.15 K (Hartree): -458.974187
Free energy at 298.15 K (Hartree): -459.01472
Heat capacity at 298.15 K (cal/mol K): 28.582
Atomization energy at 0 K (kcal/mol): -1698.0406090181
Atomization energy at 298.15 K (kcal/mol): -1708.4911439041
Atomization enthalpy at 298.15 K (kcal/mol): -1717.974059912
Atomization free energy at 298.15 K (kcal/mol): -1581.8284522541