Molecule SMILES: CC(C)c1nccn1C
Rotational constants A, B, C (GHz): 2.50547, 1.38047, 1.05981
Dipole moment mu (Debye): 3.5992
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1238.399
Zero-point vibrational energy (Hartree): 0.182914
Internal energy at 0 K (Hartree): -383.320765
Internal energy at 298.15 K (Hartree): -383.310999
Enthalpy at 298.15 K (Hartree): -383.310055
Free energy at 298.15 K (Hartree): -383.356407
Heat capacity at 298.15 K (cal/mol K): 35.173
Atomization energy at 0 K (kcal/mol): -2022.061783767
Atomization energy at 298.15 K (kcal/mol): -2034.59753106
Atomization enthalpy at 298.15 K (kcal/mol): -2046.452431088
Atomization free energy at 298.15 K (kcal/mol): -1881.44140943