Molecule SMILES: CCC1CC2C(C)CC12
Rotational constants A, B, C (GHz): 3.08902, 0.98293, 0.95146
Dipole moment mu (Debye): 0.1472
Isotropic polarizability alpha (Bohr^3): 92.6
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3371
Electronic spatial extent r2 (Bohr^2): 1451.3879
Zero-point vibrational energy (Hartree): 0.229245
Internal energy at 0 K (Hartree): -352.340272
Internal energy at 298.15 K (Hartree): -352.330689
Enthalpy at 298.15 K (Hartree): -352.329745
Free energy at 298.15 K (Hartree): -352.374778
Heat capacity at 298.15 K (cal/mol K): 37.136
Atomization energy at 0 K (kcal/mol): -2331.1683246041
Atomization energy at 298.15 K (kcal/mol): -2347.3743720381
Atomization enthalpy at 298.15 K (kcal/mol): -2361.601256086
Atomization free energy at 298.15 K (kcal/mol): -2163.709390337