Molecule SMILES: CC1CCC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.09566, 1.80526, 1.23492
Dipole moment mu (Debye): 3.4029
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1080.6397
Zero-point vibrational energy (Hartree): 0.158728
Internal energy at 0 K (Hartree): -423.039461
Internal energy at 298.15 K (Hartree): -423.030972
Enthalpy at 298.15 K (Hartree): -423.030028
Free energy at 298.15 K (Hartree): -423.072656
Heat capacity at 298.15 K (cal/mol K): 32.279
Atomization energy at 0 K (kcal/mol): -1870.0828690211
Atomization energy at 298.15 K (kcal/mol): -1881.6428398191
Atomization enthalpy at 298.15 K (kcal/mol): -1892.3117478371
Atomization free energy at 298.15 K (kcal/mol): -1741.4021084271