Molecule SMILES: C1C2C3CC4CC3C2C14
Rotational constants A, B, C (GHz): 2.8227, 2.09749, 2.04602
Dipole moment mu (Debye): 0.1029
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3481
Electronic spatial extent r2 (Bohr^2): 852.8822
Zero-point vibrational energy (Hartree): 0.18856
Internal energy at 0 K (Hartree): -349.948063
Internal energy at 298.15 K (Hartree): -349.942422
Enthalpy at 298.15 K (Hartree): -349.941478
Free energy at 298.15 K (Hartree): -349.977514
Heat capacity at 298.15 K (cal/mol K): 26.565
Atomization energy at 0 K (kcal/mol): -2085.738887051
Atomization energy at 298.15 K (kcal/mol): -2100.8643639871
Atomization enthalpy at 298.15 K (kcal/mol): -2112.719264015
Atomization free energy at 298.15 K (kcal/mol): -1941.849818333