Molecule SMILES: O=COCC12CCC1O2
Rotational constants A, B, C (GHz): 4.24601, 0.91256, 0.88608
Dipole moment mu (Debye): 5.1283
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1338.4891
Zero-point vibrational energy (Hartree): 0.134564
Internal energy at 0 K (Hartree): -458.942252
Internal energy at 298.15 K (Hartree): -458.933805
Enthalpy at 298.15 K (Hartree): -458.93286
Free energy at 298.15 K (Hartree): -458.976538
Heat capacity at 298.15 K (cal/mol K): 30.268
Atomization energy at 0 K (kcal/mol): -1672.7501137911
Atomization energy at 298.15 K (kcal/mol): -1682.5587069701
Atomization enthalpy at 298.15 K (kcal/mol): -1692.040995469
Atomization free energy at 298.15 K (kcal/mol): -1557.8689036161