Molecule SMILES: CN(C)c1c[nH]nc1N
Rotational constants A, B, C (GHz): 2.62974, 1.44426, 1.01845
Dipole moment mu (Debye): 1.8761
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.1823
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1193.1573
Zero-point vibrational energy (Hartree): 0.160876
Internal energy at 0 K (Hartree): -415.390227
Internal energy at 298.15 K (Hartree): -415.38103
Enthalpy at 298.15 K (Hartree): -415.380086
Free energy at 298.15 K (Hartree): -415.423851
Heat capacity at 298.15 K (cal/mol K): 34.544
Atomization energy at 0 K (kcal/mol): -1768.441471237
Atomization energy at 298.15 K (kcal/mol): -1779.555910645
Atomization enthalpy at 298.15 K (kcal/mol): -1790.224818663
Atomization free energy at 298.15 K (kcal/mol): -1639.309531672