Molecule SMILES: CCC1CC2(CC)CC12
Rotational constants A, B, C (GHz): 3.75826, 0.86048, 0.78914
Dipole moment mu (Debye): 0.2713
Isotropic polarizability alpha (Bohr^3): 93.51
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1617.4612
Zero-point vibrational energy (Hartree): 0.22861
Internal energy at 0 K (Hartree): -352.342268
Internal energy at 298.15 K (Hartree): -352.332243
Enthalpy at 298.15 K (Hartree): -352.331299
Free energy at 298.15 K (Hartree): -352.377194
Heat capacity at 298.15 K (cal/mol K): 38.242
Atomization energy at 0 K (kcal/mol): -2332.420832568
Atomization energy at 298.15 K (kcal/mol): -2348.3495210241
Atomization enthalpy at 298.15 K (kcal/mol): -2362.576405072
Atomization free energy at 298.15 K (kcal/mol): -2165.225452081