Molecule SMILES: CC1=NC(=N)N=NO1
Rotational constants A, B, C (GHz): 2.45069, 1.26053, 0.85584
Dipole moment mu (Debye): 1.2133
Isotropic polarizability alpha (Bohr^3): 58.41
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1243.0596
Zero-point vibrational energy (Hartree): 0.076899
Internal energy at 0 K (Hartree): -410.910517
Internal energy at 298.15 K (Hartree): -410.899729
Enthalpy at 298.15 K (Hartree): -410.898785
Free energy at 298.15 K (Hartree): -410.951042
Heat capacity at 298.15 K (cal/mol K): 31.43
Atomization energy at 0 K (kcal/mol): -1235.619186774
Atomization energy at 298.15 K (kcal/mol): -1239.514135137
Atomization enthalpy at 298.15 K (kcal/mol): -1246.032698629
Atomization free energy at 298.15 K (kcal/mol): -1159.801666867