Molecule SMILES: CC1CCC23CC(C2)C13
Rotational constants A, B, C (GHz): 2.66883, 1.66217, 1.29999
Dipole moment mu (Debye): 0.3128
Isotropic polarizability alpha (Bohr^3): 89.56
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3428
Electronic spatial extent r2 (Bohr^2): 1092.6611
Zero-point vibrational energy (Hartree): 0.208953
Internal energy at 0 K (Hartree): -351.09998
Internal energy at 298.15 K (Hartree): -351.09232
Enthalpy at 298.15 K (Hartree): -351.091376
Free energy at 298.15 K (Hartree): -351.131555
Heat capacity at 298.15 K (cal/mol K): 32.348
Atomization energy at 0 K (kcal/mol): -2180.7255518901
Atomization energy at 298.15 K (kcal/mol): -2196.361193643
Atomization enthalpy at 298.15 K (kcal/mol): -2209.402085681
Atomization free energy at 298.15 K (kcal/mol): -2024.7983505161