Molecule SMILES: Cc1cc(c[nH]1)NC
Rotational constants A, B, C (GHz): 6.46852, 1.2029, 1.03019
Dipole moment mu (Debye): 1.3999
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.1658
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1161.4503
Zero-point vibrational energy (Hartree): 0.154539
Internal energy at 0 K (Hartree): -344.016508
Internal energy at 298.15 K (Hartree): -344.007862
Enthalpy at 298.15 K (Hartree): -344.006918
Free energy at 298.15 K (Hartree): -344.049609
Heat capacity at 298.15 K (cal/mol K): 31.617
Atomization energy at 0 K (kcal/mol): -1735.328448816
Atomization energy at 298.15 K (kcal/mol): -1745.900720448
Atomization enthalpy at 298.15 K (kcal/mol): -1755.97725997
Atomization free energy at 298.15 K (kcal/mol): -1615.611654287