Molecule SMILES: CNC1=NC(=N)C=NO1
Rotational constants A, B, C (GHz): 3.90066, 1.2259, 0.93854
Dipole moment mu (Debye): 3.3055
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 1195.4319
Zero-point vibrational energy (Hartree): 0.113209
Internal energy at 0 K (Hartree): -450.108601
Internal energy at 298.15 K (Hartree): -450.100211
Enthalpy at 298.15 K (Hartree): -450.099267
Free energy at 298.15 K (Hartree): -450.142604
Heat capacity at 298.15 K (cal/mol K): 29.559
Atomization energy at 0 K (kcal/mol): -1455.728008668
Atomization energy at 298.15 K (kcal/mol): -1463.794009354
Atomization enthalpy at 298.15 K (kcal/mol): -1472.090933352
Atomization free energy at 298.15 K (kcal/mol): -1353.319794886