Molecule SMILES: O=C1OC2CCC1O2
Rotational constants A, B, C (GHz): 3.80353, 2.22846, 2.02063
Dipole moment mu (Debye): 3.7223
Isotropic polarizability alpha (Bohr^3): 55.45
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 709.5193
Zero-point vibrational energy (Hartree): 0.110102
Internal energy at 0 K (Hartree): -419.722311
Internal energy at 298.15 K (Hartree): -419.716645
Enthalpy at 298.15 K (Hartree): -419.715701
Free energy at 298.15 K (Hartree): -419.752074
Heat capacity at 298.15 K (cal/mol K): 22.349
Atomization energy at 0 K (kcal/mol): -1438.9258276841
Atomization energy at 298.15 K (kcal/mol): -1447.8132376511
Atomization enthalpy at 298.15 K (kcal/mol): -1455.517793153
Atomization free energy at 298.15 K (kcal/mol): -1343.704474479