Molecule SMILES: C1N2CC11CC3NC3C21
Rotational constants A, B, C (GHz): 3.5317, 1.68319, 1.51547
Dipole moment mu (Debye): 2.9594
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 930.978
Zero-point vibrational energy (Hartree): 0.16331
Internal energy at 0 K (Hartree): -381.942298
Internal energy at 298.15 K (Hartree): -381.936034
Enthalpy at 298.15 K (Hartree): -381.93509
Free energy at 298.15 K (Hartree): -381.972445
Heat capacity at 298.15 K (cal/mol K): 27.505
Atomization energy at 0 K (kcal/mol): -1784.912954978
Atomization energy at 298.15 K (kcal/mol): -1797.8691333011
Atomization enthalpy at 298.15 K (kcal/mol): -1808.538041319
Atomization free energy at 298.15 K (kcal/mol): -1654.215380458