Molecule SMILES: CC(C)c1nc([nH]n1)N
Rotational constants A, B, C (GHz): 3.88247, 1.04692, 0.87855
Dipole moment mu (Debye): 3.3337
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1353.8481
Zero-point vibrational energy (Hartree): 0.160647
Internal energy at 0 K (Hartree): -415.431024
Internal energy at 298.15 K (Hartree): -415.421718
Enthalpy at 298.15 K (Hartree): -415.420774
Free energy at 298.15 K (Hartree): -415.465331
Heat capacity at 298.15 K (cal/mol K): 34.484
Atomization energy at 0 K (kcal/mol): -1794.04195591
Atomization energy at 298.15 K (kcal/mol): -1805.087996837
Atomization enthalpy at 298.15 K (kcal/mol): -1815.756904855
Atomization free energy at 298.15 K (kcal/mol): -1665.338604992