Molecule SMILES: CC1CCC(O)C2CC12
Rotational constants A, B, C (GHz): 2.58527, 1.42464, 1.13151
Dipole moment mu (Debye): 1.3868
Isotropic polarizability alpha (Bohr^3): 84.69
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1193.052
Zero-point vibrational energy (Hartree): 0.207648
Internal energy at 0 K (Hartree): -388.297054
Internal energy at 298.15 K (Hartree): -388.288313
Enthalpy at 298.15 K (Hartree): -388.287369
Free energy at 298.15 K (Hartree): -388.329957
Heat capacity at 298.15 K (cal/mol K): 35.252
Atomization energy at 0 K (kcal/mol): -2167.7154077931
Atomization energy at 298.15 K (kcal/mol): -2182.6720848081
Atomization enthalpy at 298.15 K (kcal/mol): -2195.712976846
Atomization free energy at 298.15 K (kcal/mol): -2012.365514699