Molecule SMILES: CC(C)CC(C)C1CC1
Rotational constants A, B, C (GHz): 2.23231, 0.97297, 0.81105
Dipole moment mu (Debye): 0.1304
Isotropic polarizability alpha (Bohr^3): 96.1
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3527
Electronic spatial extent r2 (Bohr^2): 1628.59
Zero-point vibrational energy (Hartree): 0.250434
Internal energy at 0 K (Hartree): -353.558447
Internal energy at 298.15 K (Hartree): -353.547225
Enthalpy at 298.15 K (Hartree): -353.546281
Free energy at 298.15 K (Hartree): -353.594806
Heat capacity at 298.15 K (cal/mol K): 42.17
Atomization energy at 0 K (kcal/mol): -2467.732480765
Atomization energy at 298.15 K (kcal/mol): -2484.6871464361
Atomization enthalpy at 298.15 K (kcal/mol): -2500.100022494
Atomization free energy at 298.15 K (kcal/mol): -2288.0653589031