Molecule SMILES: CN(C)c1cc([nH]c1)N
Rotational constants A, B, C (GHz): 3.9689, 1.01586, 0.83241
Dipole moment mu (Debye): 1.4507
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.1605
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1404.8952
Zero-point vibrational energy (Hartree): 0.17152
Internal energy at 0 K (Hartree): -399.343088
Internal energy at 298.15 K (Hartree): -399.333297
Enthalpy at 298.15 K (Hartree): -399.332353
Free energy at 298.15 K (Hartree): -399.377739
Heat capacity at 298.15 K (cal/mol K): 36.283
Atomization energy at 0 K (kcal/mol): -1887.46549583
Atomization energy at 298.15 K (kcal/mol): -1899.0963751451
Atomization enthalpy at 298.15 K (kcal/mol): -1910.358279168
Atomization free energy at 298.15 K (kcal/mol): -1752.600634041