Molecule SMILES: CC1CC11CC(C)(O)C1
Rotational constants A, B, C (GHz): 3.3079, 1.01388, 0.93349
Dipole moment mu (Debye): 1.2673
Isotropic polarizability alpha (Bohr^3): 86.75
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1394.3496
Zero-point vibrational energy (Hartree): 0.203591
Internal energy at 0 K (Hartree): -388.276175
Internal energy at 298.15 K (Hartree): -388.266289
Enthalpy at 298.15 K (Hartree): -388.265344
Free energy at 298.15 K (Hartree): -388.310478
Heat capacity at 298.15 K (cal/mol K): 38.447
Atomization energy at 0 K (kcal/mol): -2154.6136473821
Atomization energy at 298.15 K (kcal/mol): -2168.8518265921
Atomization enthalpy at 298.15 K (kcal/mol): -2181.892091121
Atomization free energy at 298.15 K (kcal/mol): -2000.1422668881