Molecule SMILES: NC1=NNN=C1OC=N
Rotational constants A, B, C (GHz): 3.51433, 1.15365, 0.87602
Dipole moment mu (Debye): 1.8394
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1232.6289
Zero-point vibrational energy (Hartree): 0.102408
Internal energy at 0 K (Hartree): -466.176523
Internal energy at 298.15 K (Hartree): -466.168136
Enthalpy at 298.15 K (Hartree): -466.167192
Free energy at 298.15 K (Hartree): -466.210284
Heat capacity at 298.15 K (cal/mol K): 29.525
Atomization energy at 0 K (kcal/mol): -1349.745503622
Atomization energy at 298.15 K (kcal/mol): -1356.924206582
Atomization enthalpy at 298.15 K (kcal/mol): -1364.628134575
Atomization free energy at 298.15 K (kcal/mol): -1253.562806629