Molecule SMILES: CN1C2C3NC3C12
Rotational constants A, B, C (GHz): 4.8282, 3.00542, 2.53238
Dipole moment mu (Debye): 2.1785
Isotropic polarizability alpha (Bohr^3): 60.33
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 597.7748
Zero-point vibrational energy (Hartree): 0.125193
Internal energy at 0 K (Hartree): -304.574737
Internal energy at 298.15 K (Hartree): -304.568657
Enthalpy at 298.15 K (Hartree): -304.567712
Free energy at 298.15 K (Hartree): -304.604302
Heat capacity at 298.15 K (cal/mol K): 23.74
Atomization energy at 0 K (kcal/mol): -1362.303841239
Atomization energy at 298.15 K (kcal/mol): -1371.820015224
Atomization enthalpy at 298.15 K (kcal/mol): -1380.117566731
Atomization free energy at 298.15 K (kcal/mol): -1262.866255063