Molecule SMILES: CNc1cc([nH]c1O)N
Rotational constants A, B, C (GHz): 2.39439, 1.30895, 0.86093
Dipole moment mu (Debye): 1.1336
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.1549
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1323.5605
Zero-point vibrational energy (Hartree): 0.147754
Internal energy at 0 K (Hartree): -435.274959
Internal energy at 298.15 K (Hartree): -435.265026
Enthalpy at 298.15 K (Hartree): -435.264082
Free energy at 298.15 K (Hartree): -435.310193
Heat capacity at 298.15 K (cal/mol K): 35.825
Atomization energy at 0 K (kcal/mol): -1708.38070232
Atomization energy at 298.15 K (kcal/mol): -1718.14474236
Atomization enthalpy at 298.15 K (kcal/mol): -1728.220654373
Atomization free energy at 298.15 K (kcal/mol): -1586.996616378