Molecule SMILES: C(#N)c1c(nno1)N
Rotational constants A, B, C (GHz): 3.7446, 1.99707, 1.30351
Dipole moment mu (Debye): 3.7649
Isotropic polarizability alpha (Bohr^3): 58.62
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0822
HOMO-LUMO gap (Hartree): 0.1727
Electronic spatial extent r2 (Bohr^2): 822.008
Zero-point vibrational energy (Hartree): 0.061179
Internal energy at 0 K (Hartree): -409.622095
Internal energy at 298.15 K (Hartree): -409.615566
Enthalpy at 298.15 K (Hartree): -409.614622
Free energy at 298.15 K (Hartree): -409.652874
Heat capacity at 298.15 K (cal/mol K): 23.477
Atomization energy at 0 K (kcal/mol): -1054.97440589
Atomization energy at 298.15 K (kcal/mol): -1059.764809596
Atomization enthalpy at 298.15 K (kcal/mol): -1065.097381078
Atomization free energy at 298.15 K (kcal/mol): -986.412145041