Molecule SMILES: CNC1=C(N)OC(=N)N1
Rotational constants A, B, C (GHz): 2.46307, 1.38434, 0.92101
Dipole moment mu (Debye): 3.739
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.1761
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1249.6297
Zero-point vibrational energy (Hartree): 0.137196
Internal energy at 0 K (Hartree): -451.335558
Internal energy at 298.15 K (Hartree): -451.326471
Enthalpy at 298.15 K (Hartree): -451.325527
Free energy at 298.15 K (Hartree): -451.369398
Heat capacity at 298.15 K (cal/mol K): 33.53
Atomization energy at 0 K (kcal/mol): -1597.802948867
Atomization energy at 298.15 K (kcal/mol): -1607.208681268
Atomization enthalpy at 298.15 K (kcal/mol): -1616.691597276
Atomization free energy at 298.15 K (kcal/mol): -1481.921489346