Molecule SMILES: C1CC23CC(C2)CC13
Rotational constants A, B, C (GHz): 3.69363, 2.23829, 1.88902
Dipole moment mu (Debye): 0.0236
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0937
HOMO-LUMO gap (Hartree): 0.3504
Electronic spatial extent r2 (Bohr^2): 806.0854
Zero-point vibrational energy (Hartree): 0.180891
Internal energy at 0 K (Hartree): -311.825974
Internal energy at 298.15 K (Hartree): -311.819898
Enthalpy at 298.15 K (Hartree): -311.818954
Free energy at 298.15 K (Hartree): -311.855592
Heat capacity at 298.15 K (cal/mol K): 26.663
Atomization energy at 0 K (kcal/mol): -1912.974991698
Atomization energy at 298.15 K (kcal/mol): -1926.9383219661
Atomization enthalpy at 298.15 K (kcal/mol): -1938.200853498
Atomization free energy at 298.15 K (kcal/mol): -1778.317835388