Molecule SMILES: O=CC12CCC1OC2=O
Rotational constants A, B, C (GHz): 2.17148, 1.75538, 1.30031
Dipole moment mu (Debye): 3.5437
Isotropic polarizability alpha (Bohr^3): 65.71
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 999.7717
Zero-point vibrational energy (Hartree): 0.111919
Internal energy at 0 K (Hartree): -457.777617
Internal energy at 298.15 K (Hartree): -457.769825
Enthalpy at 298.15 K (Hartree): -457.76888
Free energy at 298.15 K (Hartree): -457.810716
Heat capacity at 298.15 K (cal/mol K): 27.952
Atomization energy at 0 K (kcal/mol): -1569.7827894901
Atomization energy at 298.15 K (kcal/mol): -1578.2252955761
Atomization enthalpy at 298.15 K (kcal/mol): -1586.5215920651
Atomization free energy at 298.15 K (kcal/mol): -1467.527687904