Molecule SMILES: CC1CC11CC(=O)C1
Rotational constants A, B, C (GHz): 4.69873, 1.28928, 1.17647
Dipole moment mu (Debye): 2.8807
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1064.1286
Zero-point vibrational energy (Hartree): 0.152094
Internal energy at 0 K (Hartree): -347.802882
Internal energy at 298.15 K (Hartree): -347.794874
Enthalpy at 298.15 K (Hartree): -347.793929
Free energy at 298.15 K (Hartree): -347.8356
Heat capacity at 298.15 K (cal/mol K): 30.308
Atomization energy at 0 K (kcal/mol): -1762.1513210211
Atomization energy at 298.15 K (kcal/mol): -1773.1245709041
Atomization enthalpy at 298.15 K (kcal/mol): -1783.200482917
Atomization free energy at 298.15 K (kcal/mol): -1642.5543807111