Molecule SMILES: Cc1cc(n[nH]1)NC
Rotational constants A, B, C (GHz): 5.15095, 1.33419, 1.08332
Dipole moment mu (Debye): 1.8673
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.1858
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1100.6186
Zero-point vibrational energy (Hartree): 0.143409
Internal energy at 0 K (Hartree): -360.066793
Internal energy at 298.15 K (Hartree): -360.058273
Enthalpy at 298.15 K (Hartree): -360.057328
Free energy at 298.15 K (Hartree): -360.100604
Heat capacity at 298.15 K (cal/mol K): 30.111
Atomization energy at 0 K (kcal/mol): -1618.278567537
Atomization energy at 298.15 K (kcal/mol): -1628.04072505
Atomization enthalpy at 298.15 K (kcal/mol): -1637.523641058
Atomization free energy at 298.15 K (kcal/mol): -1505.384678365