Molecule SMILES: Cc1cc(n[nH]1)N(C)C
Rotational constants A, B, C (GHz): 4.01725, 1.04208, 0.84512
Dipole moment mu (Debye): 1.842
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.1798
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1403.5611
Zero-point vibrational energy (Hartree): 0.171066
Internal energy at 0 K (Hartree): -399.349801
Internal energy at 298.15 K (Hartree): -399.339863
Enthalpy at 298.15 K (Hartree): -399.338919
Free energy at 298.15 K (Hartree): -399.385335
Heat capacity at 298.15 K (cal/mol K): 35.282
Atomization energy at 0 K (kcal/mol): -1891.677963747
Atomization energy at 298.15 K (kcal/mol): -1903.216599239
Atomization enthalpy at 298.15 K (kcal/mol): -1914.478503262
Atomization free energy at 298.15 K (kcal/mol): -1757.367192405