Molecule SMILES: CN1CC2C3C4C(C13)N24
Rotational constants A, B, C (GHz): 3.57114, 1.73639, 1.54749
Dipole moment mu (Debye): 1.2031
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 922.883
Zero-point vibrational energy (Hartree): 0.162232
Internal energy at 0 K (Hartree): -381.99771
Internal energy at 298.15 K (Hartree): -381.991021
Enthalpy at 298.15 K (Hartree): -381.990076
Free energy at 298.15 K (Hartree): -382.028536
Heat capacity at 298.15 K (cal/mol K): 27.717
Atomization energy at 0 K (kcal/mol): -1819.684483686
Atomization energy at 298.15 K (kcal/mol): -1832.3739706841
Atomization enthalpy at 298.15 K (kcal/mol): -1843.042251193
Atomization free energy at 298.15 K (kcal/mol): -1689.412987777