Molecule SMILES: NCC1=NC(=N)C=NO1
Rotational constants A, B, C (GHz): 2.93586, 1.35092, 0.93492
Dipole moment mu (Debye): 1.5988
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0686
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1187.3922
Zero-point vibrational energy (Hartree): 0.113569
Internal energy at 0 K (Hartree): -450.095536
Internal energy at 298.15 K (Hartree): -450.08736
Enthalpy at 298.15 K (Hartree): -450.086415
Free energy at 298.15 K (Hartree): -450.129248
Heat capacity at 298.15 K (cal/mol K): 29.275
Atomization energy at 0 K (kcal/mol): -1447.529603583
Atomization energy at 298.15 K (kcal/mol): -1455.729891195
Atomization enthalpy at 298.15 K (kcal/mol): -1464.026187684
Atomization free energy at 298.15 K (kcal/mol): -1344.938784682