Molecule SMILES: CC1C2CC3(C)C2CC13
Rotational constants A, B, C (GHz): 2.59795, 1.62482, 1.46697
Dipole moment mu (Debye): 0.1099
Isotropic polarizability alpha (Bohr^3): 88.93
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0954
HOMO-LUMO gap (Hartree): 0.3543
Electronic spatial extent r2 (Bohr^2): 1068.3718
Zero-point vibrational energy (Hartree): 0.207749
Internal energy at 0 K (Hartree): -351.134088
Internal energy at 298.15 K (Hartree): -351.126103
Enthalpy at 298.15 K (Hartree): -351.125159
Free energy at 298.15 K (Hartree): -351.165855
Heat capacity at 298.15 K (cal/mol K): 33.351
Atomization energy at 0 K (kcal/mol): -2202.1286288621
Atomization energy at 298.15 K (kcal/mol): -2217.5603301901
Atomization enthalpy at 298.15 K (kcal/mol): -2230.601222228
Atomization free energy at 298.15 K (kcal/mol): -2046.3219092161