Molecule SMILES: CC(C)C1CC(C)C1C
Rotational constants A, B, C (GHz): 2.77512, 1.01652, 0.84521
Dipole moment mu (Debye): 0.1114
Isotropic polarizability alpha (Bohr^3): 96.03
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.349
Electronic spatial extent r2 (Bohr^2): 1545.6532
Zero-point vibrational energy (Hartree): 0.25096
Internal energy at 0 K (Hartree): -353.56426
Internal energy at 298.15 K (Hartree): -353.553351
Enthalpy at 298.15 K (Hartree): -353.552407
Free energy at 298.15 K (Hartree): -353.59955
Heat capacity at 298.15 K (cal/mol K): 41.796
Atomization energy at 0 K (kcal/mol): -2471.380190582
Atomization energy at 298.15 K (kcal/mol): -2488.5312665701
Atomization enthalpy at 298.15 K (kcal/mol): -2503.944142628
Atomization free energy at 298.15 K (kcal/mol): -2291.0422615991