Molecule SMILES: CC1CC2CC3C2CC13
Rotational constants A, B, C (GHz): 2.52339, 1.78015, 1.57641
Dipole moment mu (Debye): 0.0791
Isotropic polarizability alpha (Bohr^3): 87.56
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3439
Electronic spatial extent r2 (Bohr^2): 1013.9182
Zero-point vibrational energy (Hartree): 0.209675
Internal energy at 0 K (Hartree): -351.140924
Internal energy at 298.15 K (Hartree): -351.1336
Enthalpy at 298.15 K (Hartree): -351.132656
Free energy at 298.15 K (Hartree): -351.172026
Heat capacity at 298.15 K (cal/mol K): 31.528
Atomization energy at 0 K (kcal/mol): -2206.418280386
Atomization energy at 298.15 K (kcal/mol): -2222.2647651631
Atomization enthalpy at 298.15 K (kcal/mol): -2235.305657201
Atomization free energy at 298.15 K (kcal/mol): -2050.1942672551