Molecule SMILES: CC1C(C)C1CC1CC1
Rotational constants A, B, C (GHz): 2.98465, 0.84618, 0.78608
Dipole moment mu (Debye): 0.1499
Isotropic polarizability alpha (Bohr^3): 93.59
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.336
Electronic spatial extent r2 (Bohr^2): 1639.3888
Zero-point vibrational energy (Hartree): 0.228248
Internal energy at 0 K (Hartree): -352.335397
Internal energy at 298.15 K (Hartree): -352.324944
Enthalpy at 298.15 K (Hartree): -352.324
Free energy at 298.15 K (Hartree): -352.371569
Heat capacity at 298.15 K (cal/mol K): 38.971
Atomization energy at 0 K (kcal/mol): -2328.109218229
Atomization energy at 298.15 K (kcal/mol): -2343.7693328331
Atomization enthalpy at 298.15 K (kcal/mol): -2357.996216881
Atomization free energy at 298.15 K (kcal/mol): -2161.6957139561