Molecule SMILES: NC1=C(OC=N)C=CN1
Rotational constants A, B, C (GHz): 3.29079, 1.13265, 0.86589
Dipole moment mu (Debye): 3.3472
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.1929
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1283.2255
Zero-point vibrational energy (Hartree): 0.125408
Internal energy at 0 K (Hartree): -434.085466
Internal energy at 298.15 K (Hartree): -434.076746
Enthalpy at 298.15 K (Hartree): -434.075801
Free energy at 298.15 K (Hartree): -434.119584
Heat capacity at 298.15 K (cal/mol K): 31.561
Atomization energy at 0 K (kcal/mol): -1589.814759297
Atomization energy at 298.15 K (kcal/mol): -1598.562862266
Atomization enthalpy at 298.15 K (kcal/mol): -1607.45215476
Atomization free energy at 298.15 K (kcal/mol): -1481.101335083