Molecule SMILES: CC(C)n1ncc(n1)N
Rotational constants A, B, C (GHz): 3.95179, 1.00833, 0.96017
Dipole moment mu (Debye): 1.1709
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1323.8689
Zero-point vibrational energy (Hartree): 0.160489
Internal energy at 0 K (Hartree): -415.404068
Internal energy at 298.15 K (Hartree): -415.394872
Enthalpy at 298.15 K (Hartree): -415.393928
Free energy at 298.15 K (Hartree): -415.438986
Heat capacity at 298.15 K (cal/mol K): 33.817
Atomization energy at 0 K (kcal/mol): -1777.126823306
Atomization energy at 298.15 K (kcal/mol): -1788.2418902231
Atomization enthalpy at 298.15 K (kcal/mol): -1798.910798241
Atomization free energy at 298.15 K (kcal/mol): -1648.8068803871