Molecule SMILES: O=C1C2CCC(=O)C1O2
Rotational constants A, B, C (GHz): 2.39728, 1.78236, 1.42935
Dipole moment mu (Debye): 3.1617
Isotropic polarizability alpha (Bohr^3): 65.37
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 940.7488
Zero-point vibrational energy (Hartree): 0.112756
Internal energy at 0 K (Hartree): -457.777959
Internal energy at 298.15 K (Hartree): -457.77078
Enthalpy at 298.15 K (Hartree): -457.769836
Free energy at 298.15 K (Hartree): -457.80988
Heat capacity at 298.15 K (cal/mol K): 27.301
Atomization energy at 0 K (kcal/mol): -1569.9973975681
Atomization energy at 298.15 K (kcal/mol): -1578.8245666711
Atomization enthalpy at 298.15 K (kcal/mol): -1587.1214906691
Atomization free energy at 298.15 K (kcal/mol): -1467.0030903801