Molecule SMILES: CCC12CCC1C(=O)O2
Rotational constants A, B, C (GHz): 2.69037, 1.4085, 1.09131
Dipole moment mu (Debye): 4.2913
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1164.7854
Zero-point vibrational energy (Hartree): 0.159126
Internal energy at 0 K (Hartree): -423.05157
Internal energy at 298.15 K (Hartree): -423.043135
Enthalpy at 298.15 K (Hartree): -423.042191
Free energy at 298.15 K (Hartree): -423.084785
Heat capacity at 298.15 K (cal/mol K): 31.858
Atomization energy at 0 K (kcal/mol): -1877.6813755021
Atomization energy at 298.15 K (kcal/mol): -1889.2752317861
Atomization enthalpy at 298.15 K (kcal/mol): -1899.944139804
Atomization free energy at 298.15 K (kcal/mol): -1749.0131650881