Molecule SMILES: CC1CC2CC2C1C
Rotational constants A, B, C (GHz): 3.05029, 1.95537, 1.44352
Dipole moment mu (Debye): 0.296
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 972.4324
Zero-point vibrational energy (Hartree): 0.202126
Internal energy at 0 K (Hartree): -313.07458
Internal energy at 298.15 K (Hartree): -313.06665
Enthalpy at 298.15 K (Hartree): -313.065705
Free energy at 298.15 K (Hartree): -313.106339
Heat capacity at 298.15 K (cal/mol K): 31.971
Atomization energy at 0 K (kcal/mol): -2068.6348742381
Atomization energy at 298.15 K (kcal/mol): -2083.211908308
Atomization enthalpy at 298.15 K (kcal/mol): -2095.659804341
Atomization free energy at 298.15 K (kcal/mol): -1921.950252925