Molecule SMILES: C1CC1C1CCC2CC12
Rotational constants A, B, C (GHz): 3.51797, 1.10874, 0.94952
Dipole moment mu (Debye): 0.1223
Isotropic polarizability alpha (Bohr^3): 88.95
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3413
Electronic spatial extent r2 (Bohr^2): 1332.2027
Zero-point vibrational energy (Hartree): 0.208384
Internal energy at 0 K (Hartree): -351.146631
Internal energy at 298.15 K (Hartree): -351.13843
Enthalpy at 298.15 K (Hartree): -351.137486
Free energy at 298.15 K (Hartree): -351.179566
Heat capacity at 298.15 K (cal/mol K): 33.135
Atomization energy at 0 K (kcal/mol): -2209.9994742491
Atomization energy at 298.15 K (kcal/mol): -2225.2956336331
Atomization enthalpy at 298.15 K (kcal/mol): -2238.336525671
Atomization free energy at 298.15 K (kcal/mol): -2054.9256851151