Molecule SMILES: Cc1c[nH]cc1NC
Rotational constants A, B, C (GHz): 3.13039, 1.84909, 1.18239
Dipole moment mu (Debye): 1.288
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.1693
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1024.5055
Zero-point vibrational energy (Hartree): 0.154757
Internal energy at 0 K (Hartree): -344.014583
Internal energy at 298.15 K (Hartree): -344.006057
Enthalpy at 298.15 K (Hartree): -344.005113
Free energy at 298.15 K (Hartree): -344.047285
Heat capacity at 298.15 K (cal/mol K): 31.566
Atomization energy at 0 K (kcal/mol): -1734.120493991
Atomization energy at 298.15 K (kcal/mol): -1744.768066703
Atomization enthalpy at 298.15 K (kcal/mol): -1754.844606225
Atomization free energy at 298.15 K (kcal/mol): -1614.153323371