Molecule SMILES: O=CC12OCC1OC2=O
Rotational constants A, B, C (GHz): 2.21365, 1.86366, 1.33829
Dipole moment mu (Debye): 4.4577
Isotropic polarizability alpha (Bohr^3): 58.73
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 947.186
Zero-point vibrational energy (Hartree): 0.087565
Internal energy at 0 K (Hartree): -493.688163
Internal energy at 298.15 K (Hartree): -493.680628
Enthalpy at 298.15 K (Hartree): -493.679684
Free energy at 298.15 K (Hartree): -493.721054
Heat capacity at 298.15 K (cal/mol K): 26.475
Atomization energy at 0 K (kcal/mol): -1377.3163665551
Atomization energy at 298.15 K (kcal/mol): -1384.1424094571
Atomization enthalpy at 298.15 K (kcal/mol): -1391.253341445
Atomization free energy at 298.15 K (kcal/mol): -1288.0456811971