Molecule SMILES: CCCC12CC1CC2
Rotational constants A, B, C (GHz): 4.99028, 1.08381, 1.01036
Dipole moment mu (Debye): 0.254
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1276.7016
Zero-point vibrational energy (Hartree): 0.200619
Internal energy at 0 K (Hartree): -313.051717
Internal energy at 298.15 K (Hartree): -313.043118
Enthalpy at 298.15 K (Hartree): -313.042174
Free energy at 298.15 K (Hartree): -313.085038
Heat capacity at 298.15 K (cal/mol K): 32.607
Atomization energy at 0 K (kcal/mol): -2054.288135971
Atomization energy at 298.15 K (kcal/mol): -2068.4453665201
Atomization enthalpy at 298.15 K (kcal/mol): -2080.893890062
Atomization free energy at 298.15 K (kcal/mol): -1908.583683716