Molecule SMILES: CC(C)n1cc(nc1)N
Rotational constants A, B, C (GHz): 4.02053, 0.98264, 0.88805
Dipole moment mu (Debye): 3.3696
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.1797
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1384.1403
Zero-point vibrational energy (Hartree): 0.172073
Internal energy at 0 K (Hartree): -399.372069
Internal energy at 298.15 K (Hartree): -399.36269
Enthalpy at 298.15 K (Hartree): -399.361746
Free energy at 298.15 K (Hartree): -399.406563
Heat capacity at 298.15 K (cal/mol K): 35.111
Atomization energy at 0 K (kcal/mol): -1905.651334159
Atomization energy at 298.15 K (kcal/mol): -1917.540747182
Atomization enthalpy at 298.15 K (kcal/mol): -1928.802651205
Atomization free energy at 298.15 K (kcal/mol): -1770.687953457