Molecule SMILES: OC12CC3CC1C1C3C21
Rotational constants A, B, C (GHz): 2.75722, 2.03694, 1.81706
Dipole moment mu (Debye): 1.2558
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 863.7194
Zero-point vibrational energy (Hartree): 0.162418
Internal energy at 0 K (Hartree): -385.87065
Internal energy at 298.15 K (Hartree): -385.864327
Enthalpy at 298.15 K (Hartree): -385.863382
Free energy at 298.15 K (Hartree): -385.900733
Heat capacity at 298.15 K (cal/mol K): 28.157
Atomization energy at 0 K (kcal/mol): -1900.8282999851
Atomization energy at 298.15 K (kcal/mol): -1913.748082786
Atomization enthalpy at 298.15 K (kcal/mol): -1924.416363295
Atomization free energy at 298.15 K (kcal/mol): -1770.450755055