Molecule SMILES: CC1=NC(=N)N=C(N)O1
Rotational constants A, B, C (GHz): 2.03922, 1.97355, 1.00961
Dipole moment mu (Debye): 6.3513
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1119.3885
Zero-point vibrational energy (Hartree): 0.113671
Internal energy at 0 K (Hartree): -450.181434
Internal energy at 298.15 K (Hartree): -450.173241
Enthalpy at 298.15 K (Hartree): -450.172296
Free energy at 298.15 K (Hartree): -450.214345
Heat capacity at 298.15 K (cal/mol K): 30.319
Atomization energy at 0 K (kcal/mol): -1501.431371665
Atomization energy at 298.15 K (kcal/mol): -1509.620991624
Atomization enthalpy at 298.15 K (kcal/mol): -1517.917288113
Atomization free energy at 298.15 K (kcal/mol): -1398.337918055