Molecule SMILES: CNC1=CNC(=N)O1
Rotational constants A, B, C (GHz): 4.84549, 1.48055, 1.17896
Dipole moment mu (Debye): 4.158
Isotropic polarizability alpha (Bohr^3): 66.26
HOMO energy (Hartree): -0.1744
LUMO energy (Hartree): 0.0476
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 993.2834
Zero-point vibrational energy (Hartree): 0.119672
Internal energy at 0 K (Hartree): -395.991719
Internal energy at 298.15 K (Hartree): -395.983833
Enthalpy at 298.15 K (Hartree): -395.982889
Free energy at 298.15 K (Hartree): -396.024107
Heat capacity at 298.15 K (cal/mol K): 28.666
Atomization energy at 0 K (kcal/mol): -1434.835724022
Atomization energy at 298.15 K (kcal/mol): -1443.217989244
Atomization enthalpy at 298.15 K (kcal/mol): -1451.515540751
Atomization free energy at 298.15 K (kcal/mol): -1334.163827643