Molecule SMILES: NC1=C(NN=N1)OC=N
Rotational constants A, B, C (GHz): 3.44968, 1.19284, 0.91545
Dipole moment mu (Debye): 1.9651
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1191.3219
Zero-point vibrational energy (Hartree): 0.102009
Internal energy at 0 K (Hartree): -466.163477
Internal energy at 298.15 K (Hartree): -466.15518
Enthalpy at 298.15 K (Hartree): -466.154236
Free energy at 298.15 K (Hartree): -466.197566
Heat capacity at 298.15 K (cal/mol K): 29.105
Atomization energy at 0 K (kcal/mol): -1341.559021208
Atomization energy at 298.15 K (kcal/mol): -1348.794199978
Atomization enthalpy at 298.15 K (kcal/mol): -1356.498127971
Atomization free energy at 298.15 K (kcal/mol): -1245.582147167