Molecule SMILES: CCC1CC23CC(C2)C13
Rotational constants A, B, C (GHz): 3.99691, 1.08226, 1.02783
Dipole moment mu (Debye): 0.3273
Isotropic polarizability alpha (Bohr^3): 91.95
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1301.8747
Zero-point vibrational energy (Hartree): 0.206759
Internal energy at 0 K (Hartree): -351.038597
Internal energy at 298.15 K (Hartree): -351.030303
Enthalpy at 298.15 K (Hartree): -351.029359
Free energy at 298.15 K (Hartree): -351.071329
Heat capacity at 298.15 K (cal/mol K): 33.623
Atomization energy at 0 K (kcal/mol): -2142.207166943
Atomization energy at 298.15 K (kcal/mol): -2157.4449679901
Atomization enthalpy at 298.15 K (kcal/mol): -2170.485860028
Atomization free energy at 298.15 K (kcal/mol): -1987.0059934821