Molecule SMILES: CCC(C)C1CC1CC
Rotational constants A, B, C (GHz): 2.4848, 0.88335, 0.75295
Dipole moment mu (Debye): 0.0758
Isotropic polarizability alpha (Bohr^3): 96.93
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3435
Electronic spatial extent r2 (Bohr^2): 1715.4764
Zero-point vibrational energy (Hartree): 0.250545
Internal energy at 0 K (Hartree): -353.558996
Internal energy at 298.15 K (Hartree): -353.547602
Enthalpy at 298.15 K (Hartree): -353.546658
Free energy at 298.15 K (Hartree): -353.596031
Heat capacity at 298.15 K (cal/mol K): 42.192
Atomization energy at 0 K (kcal/mol): -2468.076983206
Atomization energy at 298.15 K (kcal/mol): -2484.9237173291
Atomization enthalpy at 298.15 K (kcal/mol): -2500.336593387
Atomization free energy at 298.15 K (kcal/mol): -2288.834057428