Molecule SMILES: O=CC12CCC1(O2)C=O
Rotational constants A, B, C (GHz): 2.27543, 1.60131, 1.1241
Dipole moment mu (Debye): 3.5829
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.076
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1073.6167
Zero-point vibrational energy (Hartree): 0.109682
Internal energy at 0 K (Hartree): -457.73872
Internal energy at 298.15 K (Hartree): -457.730437
Enthalpy at 298.15 K (Hartree): -457.729493
Free energy at 298.15 K (Hartree): -457.772077
Heat capacity at 298.15 K (cal/mol K): 29.567
Atomization energy at 0 K (kcal/mol): -1545.3745719171
Atomization energy at 298.15 K (kcal/mol): -1553.5089710841
Atomization enthalpy at 298.15 K (kcal/mol): -1561.805895082
Atomization free energy at 298.15 K (kcal/mol): -1443.2813676531