Molecule SMILES: C1CC2CCCC12
Rotational constants A, B, C (GHz): 4.15266, 2.84906, 2.19769
Dipole moment mu (Debye): 0.1229
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3604
Electronic spatial extent r2 (Bohr^2): 693.2588
Zero-point vibrational energy (Hartree): 0.174935
Internal energy at 0 K (Hartree): -273.793804
Internal energy at 298.15 K (Hartree): -273.78761
Enthalpy at 298.15 K (Hartree): -273.786665
Free energy at 298.15 K (Hartree): -273.823765
Heat capacity at 298.15 K (cal/mol K): 24.855
Atomization energy at 0 K (kcal/mol): -1796.636078116
Atomization energy at 298.15 K (kcal/mol): -1809.636182069
Atomization enthalpy at 298.15 K (kcal/mol): -1820.305717596
Atomization free energy at 298.15 K (kcal/mol): -1671.321275798