Molecule SMILES: CNc1cc(on1)NC
Rotational constants A, B, C (GHz): 5.30031, 0.88705, 0.77297
Dipole moment mu (Debye): 3.3879
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.1945
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1483.2813
Zero-point vibrational energy (Hartree): 0.147925
Internal energy at 0 K (Hartree): -435.253942
Internal energy at 298.15 K (Hartree): -435.244492
Enthalpy at 298.15 K (Hartree): -435.243548
Free energy at 298.15 K (Hartree): -435.288693
Heat capacity at 298.15 K (cal/mol K): 33.54
Atomization energy at 0 K (kcal/mol): -1695.192345667
Atomization energy at 298.15 K (kcal/mol): -1705.259472554
Atomization enthalpy at 298.15 K (kcal/mol): -1715.335384567
Atomization free energy at 298.15 K (kcal/mol): -1573.505172878