Molecule SMILES: CNc1cc([nH]c1)NC
Rotational constants A, B, C (GHz): 5.39462, 0.82294, 0.75252
Dipole moment mu (Debye): 0.8048
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.1614
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1568.0988
Zero-point vibrational energy (Hartree): 0.172059
Internal energy at 0 K (Hartree): -399.341236
Internal energy at 298.15 K (Hartree): -399.331452
Enthalpy at 298.15 K (Hartree): -399.330508
Free energy at 298.15 K (Hartree): -399.376418
Heat capacity at 298.15 K (cal/mol K): 35.791
Atomization energy at 0 K (kcal/mol): -1886.303349162
Atomization energy at 298.15 K (kcal/mol): -1897.9386210401
Atomization enthalpy at 298.15 K (kcal/mol): -1909.200525063
Atomization free energy at 298.15 K (kcal/mol): -1751.771694652