Molecule SMILES: CCC1CC(C1)C(C)C
Rotational constants A, B, C (GHz): 3.58295, 0.76411, 0.68373
Dipole moment mu (Debye): 0.0513
Isotropic polarizability alpha (Bohr^3): 96.74
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3617
Electronic spatial extent r2 (Bohr^2): 1820.8206
Zero-point vibrational energy (Hartree): 0.250999
Internal energy at 0 K (Hartree): -353.565029
Internal energy at 298.15 K (Hartree): -353.55406
Enthalpy at 298.15 K (Hartree): -353.553116
Free energy at 298.15 K (Hartree): -353.601199
Heat capacity at 298.15 K (cal/mol K): 41.185
Atomization energy at 0 K (kcal/mol): -2471.862745003
Atomization energy at 298.15 K (kcal/mol): -2488.9761704511
Atomization enthalpy at 298.15 K (kcal/mol): -2504.389046509
Atomization free energy at 298.15 K (kcal/mol): -2292.0770239401