Molecule SMILES: CC12C3CC1C1CC3C21
Rotational constants A, B, C (GHz): 2.96344, 1.83758, 1.68835
Dipole moment mu (Debye): 0.2534
Isotropic polarizability alpha (Bohr^3): 84.81
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 939.8077
Zero-point vibrational energy (Hartree): 0.185079
Internal energy at 0 K (Hartree): -349.89756
Internal energy at 298.15 K (Hartree): -349.890741
Enthalpy at 298.15 K (Hartree): -349.889797
Free energy at 298.15 K (Hartree): -349.928138
Heat capacity at 298.15 K (cal/mol K): 29.635
Atomization energy at 0 K (kcal/mol): -2054.047800024
Atomization energy at 298.15 K (kcal/mol): -2068.4340713581
Atomization enthalpy at 298.15 K (kcal/mol): -2080.288971386
Atomization free energy at 298.15 K (kcal/mol): -1910.865933949