Molecule SMILES: CC12CCC(CCO1)O2
Rotational constants A, B, C (GHz): 2.48074, 1.84822, 1.51249
Dipole moment mu (Debye): 1.8698
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 995.5726
Zero-point vibrational energy (Hartree): 0.185122
Internal energy at 0 K (Hartree): -424.258519
Internal energy at 298.15 K (Hartree): -424.250922
Enthalpy at 298.15 K (Hartree): -424.249978
Free energy at 298.15 K (Hartree): -424.289948
Heat capacity at 298.15 K (cal/mol K): 31.534
Atomization energy at 0 K (kcal/mol): -2007.2011156291
Atomization energy at 298.15 K (kcal/mol): -2021.0979299431
Atomization enthalpy at 298.15 K (kcal/mol): -2032.952829971
Atomization free energy at 298.15 K (kcal/mol): -1864.0412123691