Molecule SMILES: N=C1OC(=CC=N1)C#N
Rotational constants A, B, C (GHz): 3.63118, 1.31231, 0.96394
Dipole moment mu (Debye): 4.4227
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.1128
HOMO-LUMO gap (Hartree): 0.1463
Electronic spatial extent r2 (Bohr^2): 1101.8383
Zero-point vibrational energy (Hartree): 0.078875
Internal energy at 0 K (Hartree): -431.694922
Internal energy at 298.15 K (Hartree): -431.687802
Enthalpy at 298.15 K (Hartree): -431.686858
Free energy at 298.15 K (Hartree): -431.727255
Heat capacity at 298.15 K (cal/mol K): 25.689
Atomization energy at 0 K (kcal/mol): -1345.4301242291
Atomization energy at 298.15 K (kcal/mol): -1351.628030622
Atomization enthalpy at 298.15 K (kcal/mol): -1358.145966605
Atomization free energy at 298.15 K (kcal/mol): -1262.338519994