Molecule SMILES: CC1CC2(CC2)C1(C)C
Rotational constants A, B, C (GHz): 2.3093, 1.38444, 1.18536
Dipole moment mu (Debye): 0.2002
Isotropic polarizability alpha (Bohr^3): 92.7
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3377
Electronic spatial extent r2 (Bohr^2): 1246.9901
Zero-point vibrational energy (Hartree): 0.227344
Internal energy at 0 K (Hartree): -352.345811
Internal energy at 298.15 K (Hartree): -352.335722
Enthalpy at 298.15 K (Hartree): -352.334778
Free energy at 298.15 K (Hartree): -352.379857
Heat capacity at 298.15 K (cal/mol K): 39.742
Atomization energy at 0 K (kcal/mol): -2334.6440969551
Atomization energy at 298.15 K (kcal/mol): -2350.5326248351
Atomization enthalpy at 298.15 K (kcal/mol): -2364.759508883
Atomization free energy at 298.15 K (kcal/mol): -2166.8965085481