Molecule SMILES: c1cnnc(n1)N2CC2
Rotational constants A, B, C (GHz): 4.55119, 1.28861, 1.0432
Dipole moment mu (Debye): 2.4114
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0651
HOMO-LUMO gap (Hartree): 0.165
Electronic spatial extent r2 (Bohr^2): 1099.4457
Zero-point vibrational energy (Hartree): 0.11471
Internal energy at 0 K (Hartree): -412.968737
Internal energy at 298.15 K (Hartree): -412.961674
Enthalpy at 298.15 K (Hartree): -412.96073
Free energy at 298.15 K (Hartree): -413.000768
Heat capacity at 298.15 K (cal/mol K): 26.155
Atomization energy at 0 K (kcal/mol): -1504.637942655
Atomization energy at 298.15 K (kcal/mol): -1513.5372752931
Atomization enthalpy at 298.15 K (kcal/mol): -1521.834199291
Atomization free energy at 298.15 K (kcal/mol): -1401.248304797