Molecule SMILES: CC1COCCC2CC12
Rotational constants A, B, C (GHz): 2.05557, 1.80755, 1.2257
Dipole moment mu (Debye): 1.1941
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1132.8687
Zero-point vibrational energy (Hartree): 0.208241
Internal energy at 0 K (Hartree): -388.282858
Internal energy at 298.15 K (Hartree): -388.274459
Enthalpy at 298.15 K (Hartree): -388.273515
Free energy at 298.15 K (Hartree): -388.315235
Heat capacity at 298.15 K (cal/mol K): 34.07
Atomization energy at 0 K (kcal/mol): -2158.807290029
Atomization energy at 298.15 K (kcal/mol): -2173.978575122
Atomization enthalpy at 298.15 K (kcal/mol): -2187.01946716
Atomization free energy at 298.15 K (kcal/mol): -2003.127327201