Molecule SMILES: NCC1=NC(=N)N=NO1
Rotational constants A, B, C (GHz): 2.40827, 0.8402, 0.63871
Dipole moment mu (Debye): 1.6852
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1635.3679
Zero-point vibrational energy (Hartree): 0.094935
Internal energy at 0 K (Hartree): -466.239611
Internal energy at 298.15 K (Hartree): -466.227677
Enthalpy at 298.15 K (Hartree): -466.226733
Free energy at 298.15 K (Hartree): -466.282355
Heat capacity at 298.15 K (cal/mol K): 35.716
Atomization energy at 0 K (kcal/mol): -1389.333791414
Atomization energy at 298.15 K (kcal/mol): -1394.286719951
Atomization enthalpy at 298.15 K (kcal/mol): -1401.990647944
Atomization free energy at 298.15 K (kcal/mol): -1298.788007768