Molecule SMILES: CC1CC1C1CC1C
Rotational constants A, B, C (GHz): 3.94264, 1.22792, 1.04183
Dipole moment mu (Debye): 0.0
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0899
HOMO-LUMO gap (Hartree): 0.3292
Electronic spatial extent r2 (Bohr^2): 1229.2093
Zero-point vibrational energy (Hartree): 0.199791
Internal energy at 0 K (Hartree): -313.049068
Internal energy at 298.15 K (Hartree): -313.040015
Enthalpy at 298.15 K (Hartree): -313.03907
Free energy at 298.15 K (Hartree): -313.082912
Heat capacity at 298.15 K (cal/mol K): 34.125
Atomization energy at 0 K (kcal/mol): -2052.62586463
Atomization energy at 298.15 K (kcal/mol): -2066.498206093
Atomization enthalpy at 298.15 K (kcal/mol): -2078.946102126
Atomization free energy at 298.15 K (kcal/mol): -1907.2495995821