Molecule SMILES: O=C1CC2C1OCC2=O
Rotational constants A, B, C (GHz): 2.90021, 1.5322, 1.22004
Dipole moment mu (Debye): 1.9441
Isotropic polarizability alpha (Bohr^3): 64.92
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1000.5619
Zero-point vibrational energy (Hartree): 0.111834
Internal energy at 0 K (Hartree): -457.77801
Internal energy at 298.15 K (Hartree): -457.770572
Enthalpy at 298.15 K (Hartree): -457.769628
Free energy at 298.15 K (Hartree): -457.810732
Heat capacity at 298.15 K (cal/mol K): 27.609
Atomization energy at 0 K (kcal/mol): -1570.0294005271
Atomization energy at 298.15 K (kcal/mol): -1578.694044799
Atomization enthalpy at 298.15 K (kcal/mol): -1586.990968797
Atomization free energy at 298.15 K (kcal/mol): -1467.537728048