Molecule SMILES: CCC12CCC(=O)C1O2
Rotational constants A, B, C (GHz): 3.9058, 1.10269, 0.98608
Dipole moment mu (Debye): 3.2963
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1249.6892
Zero-point vibrational energy (Hartree): 0.15868
Internal energy at 0 K (Hartree): -423.048465
Internal energy at 298.15 K (Hartree): -423.039883
Enthalpy at 298.15 K (Hartree): -423.038938
Free energy at 298.15 K (Hartree): -423.081946
Heat capacity at 298.15 K (cal/mol K): 32.332
Atomization energy at 0 K (kcal/mol): -1875.7329600571
Atomization energy at 298.15 K (kcal/mol): -1887.2345725181
Atomization enthalpy at 298.15 K (kcal/mol): -1897.902853027
Atomization free energy at 298.15 K (kcal/mol): -1747.2316670371