Molecule SMILES: C1CC11CC2CCC2C1
Rotational constants A, B, C (GHz): 3.03037, 1.36161, 1.30958
Dipole moment mu (Debye): 0.1855
Isotropic polarizability alpha (Bohr^3): 87.91
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3448
Electronic spatial extent r2 (Bohr^2): 1126.8635
Zero-point vibrational energy (Hartree): 0.208528
Internal energy at 0 K (Hartree): -351.149967
Internal energy at 298.15 K (Hartree): -351.142056
Enthalpy at 298.15 K (Hartree): -351.141111
Free energy at 298.15 K (Hartree): -351.182405
Heat capacity at 298.15 K (cal/mol K): 32.551
Atomization energy at 0 K (kcal/mol): -2212.092844273
Atomization energy at 298.15 K (kcal/mol): -2227.5709812671
Atomization enthalpy at 298.15 K (kcal/mol): -2240.611245796
Atomization free energy at 298.15 K (kcal/mol): -2056.7071831661