Molecule SMILES: CNc1c(non1)NC
Rotational constants A, B, C (GHz): 2.77897, 1.26905, 0.88293
Dipole moment mu (Debye): 5.1277
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1298.789
Zero-point vibrational energy (Hartree): 0.136455
Internal energy at 0 K (Hartree): -451.276537
Internal energy at 298.15 K (Hartree): -451.267544
Enthalpy at 298.15 K (Hartree): -451.2666
Free energy at 298.15 K (Hartree): -451.310542
Heat capacity at 298.15 K (cal/mol K): 32.133
Atomization energy at 0 K (kcal/mol): -1560.766740178
Atomization energy at 298.15 K (kcal/mol): -1570.231458425
Atomization enthalpy at 298.15 K (kcal/mol): -1579.714374433
Atomization free energy at 298.15 K (kcal/mol): -1444.988819642