Molecule SMILES: CC1CCC(O)C11CC1
Rotational constants A, B, C (GHz): 1.92795, 1.64788, 1.39989
Dipole moment mu (Debye): 1.3997
Isotropic polarizability alpha (Bohr^3): 84.72
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1128.5008
Zero-point vibrational energy (Hartree): 0.206419
Internal energy at 0 K (Hartree): -388.293319
Internal energy at 298.15 K (Hartree): -388.284098
Enthalpy at 298.15 K (Hartree): -388.283154
Free energy at 298.15 K (Hartree): -388.326985
Heat capacity at 298.15 K (cal/mol K): 36.238
Atomization energy at 0 K (kcal/mol): -2165.371661678
Atomization energy at 298.15 K (kcal/mol): -2180.027134373
Atomization enthalpy at 298.15 K (kcal/mol): -2193.068026411
Atomization free energy at 298.15 K (kcal/mol): -2010.500557951