Molecule SMILES: CCNc1c(c[nH]n1)N
Rotational constants A, B, C (GHz): 3.15197, 1.05565, 0.80203
Dipole moment mu (Debye): 2.1063
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.1777
LUMO energy (Hartree): 0.0439
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1433.136
Zero-point vibrational energy (Hartree): 0.160883
Internal energy at 0 K (Hartree): -415.398853
Internal energy at 298.15 K (Hartree): -415.389202
Enthalpy at 298.15 K (Hartree): -415.388258
Free energy at 298.15 K (Hartree): -415.433875
Heat capacity at 298.15 K (cal/mol K): 34.842
Atomization energy at 0 K (kcal/mol): -1773.854363871
Atomization energy at 298.15 K (kcal/mol): -1784.683914193
Atomization enthalpy at 298.15 K (kcal/mol): -1795.352822211
Atomization free energy at 298.15 K (kcal/mol): -1645.599681888