Molecule SMILES: Cc1c([nH]nn1)N(C)C
Rotational constants A, B, C (GHz): 2.55404, 1.48945, 0.99941
Dipole moment mu (Debye): 5.4652
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1204.9719
Zero-point vibrational energy (Hartree): 0.159513
Internal energy at 0 K (Hartree): -415.37889
Internal energy at 298.15 K (Hartree): -415.36955
Enthalpy at 298.15 K (Hartree): -415.368606
Free energy at 298.15 K (Hartree): -415.413166
Heat capacity at 298.15 K (cal/mol K): 33.791
Atomization energy at 0 K (kcal/mol): -1761.3274017041
Atomization energy at 298.15 K (kcal/mol): -1772.3521073251
Atomization enthalpy at 298.15 K (kcal/mol): -1783.021015343
Atomization free energy at 298.15 K (kcal/mol): -1632.604598007