Molecule SMILES: Cc1cc([nH]c1C)NC
Rotational constants A, B, C (GHz): 3.10142, 1.05918, 0.8409
Dipole moment mu (Debye): 1.2497
Isotropic polarizability alpha (Bohr^3): 89.4
HOMO energy (Hartree): -0.1724
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1452.4794
Zero-point vibrational energy (Hartree): 0.182201
Internal energy at 0 K (Hartree): -383.310373
Internal energy at 298.15 K (Hartree): -383.299946
Enthalpy at 298.15 K (Hartree): -383.299002
Free energy at 298.15 K (Hartree): -383.346594
Heat capacity at 298.15 K (cal/mol K): 37.115
Atomization energy at 0 K (kcal/mol): -2015.5407102391
Atomization energy at 298.15 K (kcal/mol): -2027.661674083
Atomization enthalpy at 298.15 K (kcal/mol): -2039.516574111
Atomization free energy at 298.15 K (kcal/mol): -1875.283663613