Molecule SMILES: CCC1CCCC1C
Rotational constants A, B, C (GHz): 3.07786, 1.46895, 1.17047
Dipole moment mu (Debye): 0.0781
Isotropic polarizability alpha (Bohr^3): 84.19
HOMO energy (Hartree): -0.2935
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3696
Electronic spatial extent r2 (Bohr^2): 1165.2474
Zero-point vibrational energy (Hartree): 0.224805
Internal energy at 0 K (Hartree): -314.298143
Internal energy at 298.15 K (Hartree): -314.288975
Enthalpy at 298.15 K (Hartree): -314.28803
Free energy at 298.15 K (Hartree): -314.331832
Heat capacity at 298.15 K (cal/mol K): 34.691
Atomization energy at 0 K (kcal/mol): -2208.580048891
Atomization energy at 298.15 K (kcal/mol): -2224.1573323071
Atomization enthalpy at 298.15 K (kcal/mol): -2237.79122035
Atomization free energy at 298.15 K (kcal/mol): -2049.7355581761