Molecule SMILES: Cc1cc([nH]c1)NC
Rotational constants A, B, C (GHz): 5.51804, 1.22946, 1.08265
Dipole moment mu (Debye): 1.3046
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.1805
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1141.6766
Zero-point vibrational energy (Hartree): 0.154813
Internal energy at 0 K (Hartree): -344.015697
Internal energy at 298.15 K (Hartree): -344.007108
Enthalpy at 298.15 K (Hartree): -344.006164
Free energy at 298.15 K (Hartree): -344.049194
Heat capacity at 298.15 K (cal/mol K): 31.141
Atomization energy at 0 K (kcal/mol): -1734.819539017
Atomization energy at 298.15 K (kcal/mol): -1745.4275786621
Atomization enthalpy at 298.15 K (kcal/mol): -1755.504118184
Atomization free energy at 298.15 K (kcal/mol): -1615.351238052