Molecule SMILES: CCC12CC3C1C(=O)C23
Rotational constants A, B, C (GHz): 2.66304, 1.48279, 1.14508
Dipole moment mu (Debye): 3.2846
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1126.5723
Zero-point vibrational energy (Hartree): 0.159064
Internal energy at 0 K (Hartree): -385.843694
Internal energy at 298.15 K (Hartree): -385.835676
Enthalpy at 298.15 K (Hartree): -385.834732
Free energy at 298.15 K (Hartree): -385.876494
Heat capacity at 298.15 K (cal/mol K): 31.021
Atomization energy at 0 K (kcal/mol): -1883.9131673811
Atomization energy at 298.15 K (kcal/mol): -1895.7693224271
Atomization enthalpy at 298.15 K (kcal/mol): -1906.438230445
Atomization free energy at 298.15 K (kcal/mol): -1755.2405644041