Molecule SMILES: CCC1C(C)CC11CC1
Rotational constants A, B, C (GHz): 2.11284, 1.351, 1.00466
Dipole moment mu (Debye): 0.178
Isotropic polarizability alpha (Bohr^3): 92.83
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3383
Electronic spatial extent r2 (Bohr^2): 1352.5092
Zero-point vibrational energy (Hartree): 0.228537
Internal energy at 0 K (Hartree): -352.341146
Internal energy at 298.15 K (Hartree): -352.331254
Enthalpy at 298.15 K (Hartree): -352.330309
Free energy at 298.15 K (Hartree): -352.375548
Heat capacity at 298.15 K (cal/mol K): 38.428
Atomization energy at 0 K (kcal/mol): -2331.71676747
Atomization energy at 298.15 K (kcal/mol): -2347.7289146231
Atomization enthalpy at 298.15 K (kcal/mol): -2361.955171162
Atomization free energy at 298.15 K (kcal/mol): -2164.192572267