Molecule SMILES: C1C2CN3CC4C(C13)N24
Rotational constants A, B, C (GHz): 2.83102, 2.37807, 2.04025
Dipole moment mu (Debye): 0.3955
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0966
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 800.4531
Zero-point vibrational energy (Hartree): 0.165666
Internal energy at 0 K (Hartree): -382.039673
Internal energy at 298.15 K (Hartree): -382.034217
Enthalpy at 298.15 K (Hartree): -382.033272
Free energy at 298.15 K (Hartree): -382.069058
Heat capacity at 298.15 K (cal/mol K): 24.933
Atomization energy at 0 K (kcal/mol): -1846.016643853
Atomization energy at 298.15 K (kcal/mol): -1859.4798494481
Atomization enthalpy at 298.15 K (kcal/mol): -1870.148129957
Atomization free energy at 298.15 K (kcal/mol): -1714.840907475