Molecule SMILES: CC(C)n1ccnc1
Rotational constants A, B, C (GHz): 4.38451, 1.406, 1.38787
Dipole moment mu (Debye): 4.1238
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 992.412
Zero-point vibrational energy (Hartree): 0.155169
Internal energy at 0 K (Hartree): -344.028616
Internal energy at 298.15 K (Hartree): -344.020655
Enthalpy at 298.15 K (Hartree): -344.019711
Free energy at 298.15 K (Hartree): -344.062091
Heat capacity at 298.15 K (cal/mol K): 29.246
Atomization energy at 0 K (kcal/mol): -1742.926327788
Atomization energy at 298.15 K (kcal/mol): -1753.928443085
Atomization enthalpy at 298.15 K (kcal/mol): -1764.004982607
Atomization free energy at 298.15 K (kcal/mol): -1623.444221625