Molecule SMILES: CN=C1OC=NC(N)=N1
Rotational constants A, B, C (GHz): 4.0645, 1.22499, 0.94684
Dipole moment mu (Debye): 3.4512
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 1187.4527
Zero-point vibrational energy (Hartree): 0.112793
Internal energy at 0 K (Hartree): -450.170504
Internal energy at 298.15 K (Hartree): -450.161679
Enthalpy at 298.15 K (Hartree): -450.160735
Free energy at 298.15 K (Hartree): -450.205476
Heat capacity at 298.15 K (cal/mol K): 30.5
Atomization energy at 0 K (kcal/mol): -1494.572698295
Atomization energy at 298.15 K (kcal/mol): -1502.365732566
Atomization enthalpy at 298.15 K (kcal/mol): -1510.662656564
Atomization free energy at 298.15 K (kcal/mol): -1392.772540734