Molecule SMILES: CC1CCC2(C)C(O)C12
Rotational constants A, B, C (GHz): 2.3943, 1.41244, 1.26131
Dipole moment mu (Debye): 1.3974
Isotropic polarizability alpha (Bohr^3): 85.29
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1179.6357
Zero-point vibrational energy (Hartree): 0.206095
Internal energy at 0 K (Hartree): -388.2984
Internal energy at 298.15 K (Hartree): -388.289011
Enthalpy at 298.15 K (Hartree): -388.288067
Free energy at 298.15 K (Hartree): -388.331671
Heat capacity at 298.15 K (cal/mol K): 36.837
Atomization energy at 0 K (kcal/mol): -2168.5600349071
Atomization energy at 298.15 K (kcal/mol): -2183.1100860901
Atomization enthalpy at 298.15 K (kcal/mol): -2196.150978128
Atomization free energy at 298.15 K (kcal/mol): -2013.441065125