Molecule SMILES: CC1CC11CC(C)C1
Rotational constants A, B, C (GHz): 4.37741, 1.22564, 1.12593
Dipole moment mu (Debye): 0.1203
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0912
HOMO-LUMO gap (Hartree): 0.3417
Electronic spatial extent r2 (Bohr^2): 1187.4487
Zero-point vibrational energy (Hartree): 0.199592
Internal energy at 0 K (Hartree): -313.056452
Internal energy at 298.15 K (Hartree): -313.047642
Enthalpy at 298.15 K (Hartree): -313.046698
Free energy at 298.15 K (Hartree): -313.089653
Heat capacity at 298.15 K (cal/mol K): 33.706
Atomization energy at 0 K (kcal/mol): -2057.259391086
Atomization energy at 298.15 K (kcal/mol): -2071.2842172361
Atomization enthalpy at 298.15 K (kcal/mol): -2083.732740778
Atomization free energy at 298.15 K (kcal/mol): -1911.479637751