Molecule SMILES: C1C2CCCC3CC3C12
Rotational constants A, B, C (GHz): 2.23839, 1.83274, 1.27737
Dipole moment mu (Debye): 0.2604
Isotropic polarizability alpha (Bohr^3): 87.93
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1097.6319
Zero-point vibrational energy (Hartree): 0.209956
Internal energy at 0 K (Hartree): -351.136668
Internal energy at 298.15 K (Hartree): -351.128922
Enthalpy at 298.15 K (Hartree): -351.127977
Free energy at 298.15 K (Hartree): -351.168346
Heat capacity at 298.15 K (cal/mol K): 32.561
Atomization energy at 0 K (kcal/mol): -2203.747602082
Atomization energy at 298.15 K (kcal/mol): -2219.3292780611
Atomization enthalpy at 298.15 K (kcal/mol): -2232.36954259
Atomization free energy at 298.15 K (kcal/mol): -2047.885034135