Molecule SMILES: NC1=NC=NC(=N)O1
Rotational constants A, B, C (GHz): 4.08546, 2.12209, 1.39664
Dipole moment mu (Debye): 4.0922
Isotropic polarizability alpha (Bohr^3): 61.33
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 805.6176
Zero-point vibrational energy (Hartree): 0.086069
Internal energy at 0 K (Hartree): -410.889922
Internal energy at 298.15 K (Hartree): -410.883181
Enthalpy at 298.15 K (Hartree): -410.882237
Free energy at 298.15 K (Hartree): -410.921079
Heat capacity at 298.15 K (cal/mol K): 24.366
Atomization energy at 0 K (kcal/mol): -1222.695638919
Atomization energy at 298.15 K (kcal/mol): -1229.130116205
Atomization enthalpy at 298.15 K (kcal/mol): -1235.648679697
Atomization free energy at 298.15 K (kcal/mol): -1140.9996147