Molecule SMILES: O=COC1C2OC2C1=O
Rotational constants A, B, C (GHz): 3.29961, 1.11432, 0.91447
Dipole moment mu (Debye): 5.2049
Isotropic polarizability alpha (Bohr^3): 61.27
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1199.6008
Zero-point vibrational energy (Hartree): 0.086542
Internal energy at 0 K (Hartree): -493.673335
Internal energy at 298.15 K (Hartree): -493.665464
Enthalpy at 298.15 K (Hartree): -493.66452
Free energy at 298.15 K (Hartree): -493.707406
Heat capacity at 298.15 K (cal/mol K): 27.133
Atomization energy at 0 K (kcal/mol): -1368.0116631031
Atomization energy at 298.15 K (kcal/mol): -1374.6268629811
Atomization enthalpy at 298.15 K (kcal/mol): -1381.737794969
Atomization free energy at 298.15 K (kcal/mol): -1279.4814383651