Molecule SMILES: N=C1ON=CC(=N1)C#N
Rotational constants A, B, C (GHz): 3.73253, 1.28328, 0.95495
Dipole moment mu (Debye): 2.832
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.285
LUMO energy (Hartree): -0.1407
HOMO-LUMO gap (Hartree): 0.1443
Electronic spatial extent r2 (Bohr^2): 1094.94
Zero-point vibrational energy (Hartree): 0.065764
Internal energy at 0 K (Hartree): -447.694051
Internal energy at 298.15 K (Hartree): -447.686865
Enthalpy at 298.15 K (Hartree): -447.685921
Free energy at 298.15 K (Hartree): -447.726991
Heat capacity at 298.15 K (cal/mol K): 25.354
Atomization energy at 0 K (kcal/mol): -1196.279392546
Atomization energy at 298.15 K (kcal/mol): -1201.5467030921
Atomization enthalpy at 298.15 K (kcal/mol): -1207.47164307
Atomization free energy at 298.15 K (kcal/mol): -1119.946060241