Molecule SMILES: CC12CC(O)(C1)CCC2
Rotational constants A, B, C (GHz): 2.40385, 1.63835, 1.18935
Dipole moment mu (Debye): 1.4185
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1142.1279
Zero-point vibrational energy (Hartree): 0.207052
Internal energy at 0 K (Hartree): -388.304147
Internal energy at 298.15 K (Hartree): -388.29555
Enthalpy at 298.15 K (Hartree): -388.294606
Free energy at 298.15 K (Hartree): -388.336362
Heat capacity at 298.15 K (cal/mol K): 35.558
Atomization energy at 0 K (kcal/mol): -2172.1663291301
Atomization energy at 298.15 K (kcal/mol): -2187.213367441
Atomization enthalpy at 298.15 K (kcal/mol): -2200.254259479
Atomization free energy at 298.15 K (kcal/mol): -2016.3847098441