Molecule SMILES: O=COC1C2OC1C2=O
Rotational constants A, B, C (GHz): 6.09093, 0.95033, 0.92233
Dipole moment mu (Debye): 2.0764
Isotropic polarizability alpha (Bohr^3): 60.55
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1191.6608
Zero-point vibrational energy (Hartree): 0.086787
Internal energy at 0 K (Hartree): -493.63901
Internal energy at 298.15 K (Hartree): -493.631408
Enthalpy at 298.15 K (Hartree): -493.630464
Free energy at 298.15 K (Hartree): -493.671932
Heat capacity at 298.15 K (cal/mol K): 26.949
Atomization energy at 0 K (kcal/mol): -1346.4724166781
Atomization energy at 298.15 K (kcal/mol): -1353.2564164771
Atomization enthalpy at 298.15 K (kcal/mol): -1360.3673484651
Atomization free energy at 298.15 K (kcal/mol): -1257.2211840991