Molecule SMILES: CN(C)c1c[nH]cc1N
Rotational constants A, B, C (GHz): 2.53872, 1.44866, 1.01788
Dipole moment mu (Debye): 1.6079
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.1717
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1214.6276
Zero-point vibrational energy (Hartree): 0.171924
Internal energy at 0 K (Hartree): -399.340243
Internal energy at 298.15 K (Hartree): -399.330715
Enthalpy at 298.15 K (Hartree): -399.32977
Free energy at 298.15 K (Hartree): -399.374092
Heat capacity at 298.15 K (cal/mol K): 36.144
Atomization energy at 0 K (kcal/mol): -1885.680232725
Atomization energy at 298.15 K (kcal/mol): -1897.476146907
Atomization enthalpy at 298.15 K (kcal/mol): -1908.737423421
Atomization free energy at 298.15 K (kcal/mol): -1750.312108718