Molecule SMILES: OC12CC3CC1C(=O)C23
Rotational constants A, B, C (GHz): 2.55486, 1.94527, 1.46441
Dipole moment mu (Debye): 3.7719
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 924.5624
Zero-point vibrational energy (Hartree): 0.137163
Internal energy at 0 K (Hartree): -421.806547
Internal energy at 298.15 K (Hartree): -421.79951
Enthalpy at 298.15 K (Hartree): -421.798566
Free energy at 298.15 K (Hartree): -421.837712
Heat capacity at 298.15 K (cal/mol K): 28.647
Atomization energy at 0 K (kcal/mol): -1724.2698577091
Atomization energy at 298.15 K (kcal/mol): -1734.9638660871
Atomization enthalpy at 298.15 K (kcal/mol): -1744.446782095
Atomization free energy at 298.15 K (kcal/mol): -1607.6862156171