Molecule SMILES: CC1(CCC1)C2CC2
Rotational constants A, B, C (GHz): 3.90348, 1.3876, 1.36716
Dipole moment mu (Debye): 0.0521
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3438
Electronic spatial extent r2 (Bohr^2): 1058.665
Zero-point vibrational energy (Hartree): 0.200894
Internal energy at 0 K (Hartree): -313.049009
Internal energy at 298.15 K (Hartree): -313.040696
Enthalpy at 298.15 K (Hartree): -313.039752
Free energy at 298.15 K (Hartree): -313.081614
Heat capacity at 298.15 K (cal/mol K): 32.706
Atomization energy at 0 K (kcal/mol): -2052.588841599
Atomization energy at 298.15 K (kcal/mol): -2066.9255397221
Atomization enthalpy at 298.15 K (kcal/mol): -2079.374063264
Atomization free energy at 298.15 K (kcal/mol): -1906.4350929