Molecule SMILES: Cc1cc(nc(n1)C)N
Rotational constants A, B, C (GHz): 1.96993, 1.80681, 0.95394
Dipole moment mu (Debye): 2.8885
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1232.779
Zero-point vibrational energy (Hartree): 0.148198
Internal energy at 0 K (Hartree): -398.218419
Internal energy at 298.15 K (Hartree): -398.209313
Enthalpy at 298.15 K (Hartree): -398.208369
Free energy at 298.15 K (Hartree): -398.252825
Heat capacity at 298.15 K (cal/mol K): 33.354
Atomization energy at 0 K (kcal/mol): -1809.577196223
Atomization energy at 298.15 K (kcal/mol): -1819.860813715
Atomization enthalpy at 298.15 K (kcal/mol): -1829.936725728
Atomization free energy at 298.15 K (kcal/mol): -1687.929556501