Molecule SMILES: CCCCC1CC(C)C1
Rotational constants A, B, C (GHz): 4.93592, 0.54595, 0.52487
Dipole moment mu (Debye): 0.1107
Isotropic polarizability alpha (Bohr^3): 97.83
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3656
Electronic spatial extent r2 (Bohr^2): 2279.4451
Zero-point vibrational energy (Hartree): 0.251471
Internal energy at 0 K (Hartree): -353.565529
Internal energy at 298.15 K (Hartree): -353.554581
Enthalpy at 298.15 K (Hartree): -353.553637
Free energy at 298.15 K (Hartree): -353.602365
Heat capacity at 298.15 K (cal/mol K): 40.523
Atomization energy at 0 K (kcal/mol): -2472.1764995031
Atomization energy at 298.15 K (kcal/mol): -2489.3031026401
Atomization enthalpy at 298.15 K (kcal/mol): -2504.715978698
Atomization free energy at 298.15 K (kcal/mol): -2292.8086994341