Molecule SMILES: CNc1cc(on1)N
Rotational constants A, B, C (GHz): 5.49863, 1.34952, 1.10213
Dipole moment mu (Debye): 3.2931
Isotropic polarizability alpha (Bohr^3): 65.44
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1043.093
Zero-point vibrational energy (Hartree): 0.119888
Internal energy at 0 K (Hartree): -395.972302
Internal energy at 298.15 K (Hartree): -395.964448
Enthalpy at 298.15 K (Hartree): -395.963504
Free energy at 298.15 K (Hartree): -396.004543
Heat capacity at 298.15 K (cal/mol K): 28.712
Atomization energy at 0 K (kcal/mol): -1422.651381769
Atomization energy at 298.15 K (kcal/mol): -1431.053727279
Atomization enthalpy at 298.15 K (kcal/mol): -1439.351278786
Atomization free energy at 298.15 K (kcal/mol): -1321.887241567