Molecule SMILES: CC(C)(C)n1ncnn1
Rotational constants A, B, C (GHz): 3.15591, 1.32769, 1.1793
Dipole moment mu (Debye): 3.0974
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2837
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1126.7072
Zero-point vibrational energy (Hartree): 0.15921
Internal energy at 0 K (Hartree): -415.390281
Internal energy at 298.15 K (Hartree): -415.38143
Enthalpy at 298.15 K (Hartree): -415.380486
Free energy at 298.15 K (Hartree): -415.424116
Heat capacity at 298.15 K (cal/mol K): 32.916
Atomization energy at 0 K (kcal/mol): -1768.475356723
Atomization energy at 298.15 K (kcal/mol): -1779.8069142451
Atomization enthalpy at 298.15 K (kcal/mol): -1790.4758222631
Atomization free energy at 298.15 K (kcal/mol): -1639.4758215571