Molecule SMILES: CC(C)n1nccn1
Rotational constants A, B, C (GHz): 4.42214, 1.48722, 1.47077
Dipole moment mu (Debye): 0.6683
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 946.0351
Zero-point vibrational energy (Hartree): 0.143719
Internal energy at 0 K (Hartree): -360.060562
Internal energy at 298.15 K (Hartree): -360.052832
Enthalpy at 298.15 K (Hartree): -360.051888
Free energy at 298.15 K (Hartree): -360.093448
Heat capacity at 298.15 K (cal/mol K): 27.931
Atomization energy at 0 K (kcal/mol): -1614.368558958
Atomization energy at 298.15 K (kcal/mol): -1624.626448581
Atomization enthalpy at 298.15 K (kcal/mol): -1634.109992098
Atomization free energy at 298.15 K (kcal/mol): -1500.8942239611