Molecule SMILES: CCCC1CCC2CC12
Rotational constants A, B, C (GHz): 3.74094, 0.85391, 0.7664
Dipole moment mu (Debye): 0.2211
Isotropic polarizability alpha (Bohr^3): 92.42
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3446
Electronic spatial extent r2 (Bohr^2): 1624.1842
Zero-point vibrational energy (Hartree): 0.23082
Internal energy at 0 K (Hartree): -352.369724
Internal energy at 298.15 K (Hartree): -352.360408
Enthalpy at 298.15 K (Hartree): -352.359464
Free energy at 298.15 K (Hartree): -352.404088
Heat capacity at 298.15 K (cal/mol K): 36.237
Atomization energy at 0 K (kcal/mol): -2349.6497196721
Atomization energy at 298.15 K (kcal/mol): -2366.0233120091
Atomization enthalpy at 298.15 K (kcal/mol): -2380.250196057
Atomization free energy at 298.15 K (kcal/mol): -2182.1016791271