Molecule SMILES: OC1CCC11CC(=O)C1
Rotational constants A, B, C (GHz): 3.18345, 1.13553, 1.00513
Dipole moment mu (Debye): 2.9215
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1224.8511
Zero-point vibrational energy (Hartree): 0.157908
Internal energy at 0 K (Hartree): -423.021765
Internal energy at 298.15 K (Hartree): -423.013215
Enthalpy at 298.15 K (Hartree): -423.012271
Free energy at 298.15 K (Hartree): -423.055263
Heat capacity at 298.15 K (cal/mol K): 32.943
Atomization energy at 0 K (kcal/mol): -1858.9784697571
Atomization energy at 298.15 K (kcal/mol): -1870.5001625061
Atomization enthalpy at 298.15 K (kcal/mol): -1881.169070524
Atomization free energy at 298.15 K (kcal/mol): -1730.4878443901