Molecule SMILES: N=C1OC=CC(=N1)C#N
Rotational constants A, B, C (GHz): 3.69991, 1.27622, 0.94891
Dipole moment mu (Debye): 5.7843
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.1108
HOMO-LUMO gap (Hartree): 0.1487
Electronic spatial extent r2 (Bohr^2): 1115.2227
Zero-point vibrational energy (Hartree): 0.078612
Internal energy at 0 K (Hartree): -431.695054
Internal energy at 298.15 K (Hartree): -431.687929
Enthalpy at 298.15 K (Hartree): -431.686984
Free energy at 298.15 K (Hartree): -431.727266
Heat capacity at 298.15 K (cal/mol K): 25.904
Atomization energy at 0 K (kcal/mol): -1345.5129554171
Atomization energy at 298.15 K (kcal/mol): -1351.707724265
Atomization enthalpy at 298.15 K (kcal/mol): -1358.225032739
Atomization free energy at 298.15 K (kcal/mol): -1262.345422593