Molecule SMILES: CC12CC3CCC1(C)C23
Rotational constants A, B, C (GHz): 2.39566, 1.85939, 1.30017
Dipole moment mu (Debye): 0.2013
Isotropic polarizability alpha (Bohr^3): 88.99
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1090.688
Zero-point vibrational energy (Hartree): 0.20718
Internal energy at 0 K (Hartree): -351.153027
Internal energy at 298.15 K (Hartree): -351.144608
Enthalpy at 298.15 K (Hartree): -351.143664
Free energy at 298.15 K (Hartree): -351.185199
Heat capacity at 298.15 K (cal/mol K): 34.391
Atomization energy at 0 K (kcal/mol): -2214.0130218131
Atomization energy at 298.15 K (kcal/mol): -2229.1723842351
Atomization enthalpy at 298.15 K (kcal/mol): -2242.213276273
Atomization free energy at 298.15 K (kcal/mol): -2058.4604433121