Molecule SMILES: CC1N2CCCC12C#N
Rotational constants A, B, C (GHz): 2.54598, 1.4396, 1.20925
Dipole moment mu (Debye): 5.1915
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1114.0752
Zero-point vibrational energy (Hartree): 0.160704
Internal energy at 0 K (Hartree): -382.072659
Internal energy at 298.15 K (Hartree): -382.064138
Enthalpy at 298.15 K (Hartree): -382.063194
Free energy at 298.15 K (Hartree): -382.105775
Heat capacity at 298.15 K (cal/mol K): 31.977
Atomization energy at 0 K (kcal/mol): -1866.715655727
Atomization energy at 298.15 K (kcal/mol): -1878.2555462371
Atomization enthalpy at 298.15 K (kcal/mol): -1888.924454255
Atomization free energy at 298.15 K (kcal/mol): -1737.881155428