Molecule SMILES: C1CC1C12CC3CC1C23
Rotational constants A, B, C (GHz): 3.89744, 1.23456, 1.16125
Dipole moment mu (Debye): 0.2965
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.098
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 1158.7279
Zero-point vibrational energy (Hartree): 0.184375
Internal energy at 0 K (Hartree): -349.890087
Internal energy at 298.15 K (Hartree): -349.882574
Enthalpy at 298.15 K (Hartree): -349.88163
Free energy at 298.15 K (Hartree): -349.922272
Heat capacity at 298.15 K (cal/mol K): 30.842
Atomization energy at 0 K (kcal/mol): -2049.358425267
Atomization energy at 298.15 K (kcal/mol): -2063.3092053551
Atomization enthalpy at 298.15 K (kcal/mol): -2075.164105383
Atomization free energy at 298.15 K (kcal/mol): -1907.1849661551