Molecule SMILES: OC1CC11CC2CCC12
Rotational constants A, B, C (GHz): 2.98412, 1.2389, 1.21798
Dipole moment mu (Debye): 1.6274
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1159.4411
Zero-point vibrational energy (Hartree): 0.182297
Internal energy at 0 K (Hartree): -387.03996
Internal energy at 298.15 K (Hartree): -387.03124
Enthalpy at 298.15 K (Hartree): -387.030295
Free energy at 298.15 K (Hartree): -387.073974
Heat capacity at 298.15 K (cal/mol K): 33.399
Atomization energy at 0 K (kcal/mol): -2006.7292288611
Atomization energy at 298.15 K (kcal/mol): -2019.9219780771
Atomization enthalpy at 298.15 K (kcal/mol): -2031.776250596
Atomization free energy at 298.15 K (kcal/mol): -1865.4474600381