Molecule SMILES: O=C1C2CC3CCC13O2
Rotational constants A, B, C (GHz): 2.47996, 1.94933, 1.59774
Dipole moment mu (Debye): 2.6825
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 910.4307
Zero-point vibrational energy (Hartree): 0.137047
Internal energy at 0 K (Hartree): -421.771033
Internal energy at 298.15 K (Hartree): -421.76416
Enthalpy at 298.15 K (Hartree): -421.763216
Free energy at 298.15 K (Hartree): -421.80209
Heat capacity at 298.15 K (cal/mol K): 27.909
Atomization energy at 0 K (kcal/mol): -1701.9845030831
Atomization energy at 298.15 K (kcal/mol): -1712.7814229371
Atomization enthalpy at 298.15 K (kcal/mol): -1722.264338945
Atomization free energy at 298.15 K (kcal/mol): -1585.3330900191