Molecule SMILES: CCC12CCC1(O2)C=O
Rotational constants A, B, C (GHz): 2.89338, 1.17469, 0.98116
Dipole moment mu (Debye): 3.0317
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1269.7881
Zero-point vibrational energy (Hartree): 0.156943
Internal energy at 0 K (Hartree): -423.010999
Internal energy at 298.15 K (Hartree): -423.001869
Enthalpy at 298.15 K (Hartree): -423.000925
Free energy at 298.15 K (Hartree): -423.045198
Heat capacity at 298.15 K (cal/mol K): 33.451
Atomization energy at 0 K (kcal/mol): -1852.2227078631
Atomization energy at 298.15 K (kcal/mol): -1863.3804453921
Atomization enthalpy at 298.15 K (kcal/mol): -1874.04935341
Atomization free energy at 298.15 K (kcal/mol): -1724.1719663051