Molecule SMILES: CN(C)c1cnc(o1)N
Rotational constants A, B, C (GHz): 3.59236, 1.0642, 0.9854
Dipole moment mu (Debye): 2.4173
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1277.8166
Zero-point vibrational energy (Hartree): 0.147915
Internal energy at 0 K (Hartree): -435.288336
Internal energy at 298.15 K (Hartree): -435.279193
Enthalpy at 298.15 K (Hartree): -435.278249
Free energy at 298.15 K (Hartree): -435.322523
Heat capacity at 298.15 K (cal/mol K): 33.36
Atomization energy at 0 K (kcal/mol): -1716.774890213
Atomization energy at 298.15 K (kcal/mol): -1727.0346623631
Atomization enthalpy at 298.15 K (kcal/mol): -1737.110574376
Atomization free energy at 298.15 K (kcal/mol): -1594.733802348