Molecule SMILES: CC1CC1C1CC(C)C1
Rotational constants A, B, C (GHz): 3.87201, 0.80671, 0.73454
Dipole moment mu (Debye): 0.1129
Isotropic polarizability alpha (Bohr^3): 94.36
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3423
Electronic spatial extent r2 (Bohr^2): 1687.6202
Zero-point vibrational energy (Hartree): 0.228775
Internal energy at 0 K (Hartree): -352.34319
Internal energy at 298.15 K (Hartree): -352.333243
Enthalpy at 298.15 K (Hartree): -352.332299
Free energy at 298.15 K (Hartree): -352.378393
Heat capacity at 298.15 K (cal/mol K): 38.018
Atomization energy at 0 K (kcal/mol): -2332.999395866
Atomization energy at 298.15 K (kcal/mol): -2348.9770300241
Atomization enthalpy at 298.15 K (kcal/mol): -2363.203914072
Atomization free energy at 298.15 K (kcal/mol): -2165.9778353721