Molecule SMILES: CC12CC1C1CC=CC21
Rotational constants A, B, C (GHz): 3.27663, 1.48767, 1.30094
Dipole moment mu (Debye): 0.2612
Isotropic polarizability alpha (Bohr^3): 86.84
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1072.9378
Zero-point vibrational energy (Hartree): 0.184375
Internal energy at 0 K (Hartree): -349.941916
Internal energy at 298.15 K (Hartree): -349.93425
Enthalpy at 298.15 K (Hartree): -349.933306
Free energy at 298.15 K (Hartree): -349.973568
Heat capacity at 298.15 K (cal/mol K): 31.553
Atomization energy at 0 K (kcal/mol): -2081.881589228
Atomization energy at 298.15 K (kcal/mol): -2095.7363604391
Atomization enthalpy at 298.15 K (kcal/mol): -2107.591260467
Atomization free energy at 298.15 K (kcal/mol): -1939.3736678191