Molecule SMILES: CCC12CC(C1)C(O)C2
Rotational constants A, B, C (GHz): 3.25928, 1.1448, 1.05445
Dipole moment mu (Debye): 1.3428
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3386
Electronic spatial extent r2 (Bohr^2): 1271.8694
Zero-point vibrational energy (Hartree): 0.206957
Internal energy at 0 K (Hartree): -388.2886
Internal energy at 298.15 K (Hartree): -388.279752
Enthalpy at 298.15 K (Hartree): -388.278808
Free energy at 298.15 K (Hartree): -388.321811
Heat capacity at 298.15 K (cal/mol K): 35.249
Atomization energy at 0 K (kcal/mol): -2162.410446707
Atomization energy at 298.15 K (kcal/mol): -2177.2999802591
Atomization enthalpy at 298.15 K (kcal/mol): -2190.340872297
Atomization free energy at 298.15 K (kcal/mol): -2007.2538263851