Molecule SMILES: CC(C)c1ncc(o1)N
Rotational constants A, B, C (GHz): 3.73734, 1.06741, 0.88641
Dipole moment mu (Debye): 2.5608
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.1956
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1347.8353
Zero-point vibrational energy (Hartree): 0.159334
Internal energy at 0 K (Hartree): -419.25155
Internal energy at 298.15 K (Hartree): -419.242188
Enthalpy at 298.15 K (Hartree): -419.241244
Free energy at 298.15 K (Hartree): -419.286109
Heat capacity at 298.15 K (cal/mol K): 34.37
Atomization energy at 0 K (kcal/mol): -1842.2955154831
Atomization energy at 298.15 K (kcal/mol): -1853.3070434151
Atomization enthalpy at 298.15 K (kcal/mol): -1863.975951433
Atomization free energy at 298.15 K (kcal/mol): -1714.1104869991