Molecule SMILES: OC1COC1C(=O)C=O
Rotational constants A, B, C (GHz): 2.91965, 1.24398, 1.03733
Dipole moment mu (Debye): 0.4433
Isotropic polarizability alpha (Bohr^3): 62.47
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.1145
HOMO-LUMO gap (Hartree): 0.1385
Electronic spatial extent r2 (Bohr^2): 1141.2091
Zero-point vibrational energy (Hartree): 0.110497
Internal energy at 0 K (Hartree): -494.879399
Internal energy at 298.15 K (Hartree): -494.870841
Enthalpy at 298.15 K (Hartree): -494.869896
Free energy at 298.15 K (Hartree): -494.91397
Heat capacity at 298.15 K (cal/mol K): 29.926
Atomization energy at 0 K (kcal/mol): -1496.9760577651
Atomization energy at 298.15 K (kcal/mol): -1504.937264448
Atomization enthalpy at 298.15 K (kcal/mol): -1513.233560937
Atomization free energy at 298.15 K (kcal/mol): -1395.388625755