Molecule SMILES: N=C1C=NOC=C1C#N
Rotational constants A, B, C (GHz): 3.06805, 1.50006, 1.00748
Dipole moment mu (Debye): 3.8967
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0856
HOMO-LUMO gap (Hartree): 0.1808
Electronic spatial extent r2 (Bohr^2): 1054.3713
Zero-point vibrational energy (Hartree): 0.078774
Internal energy at 0 K (Hartree): -431.648386
Internal energy at 298.15 K (Hartree): -431.641326
Enthalpy at 298.15 K (Hartree): -431.640382
Free energy at 298.15 K (Hartree): -431.680283
Heat capacity at 298.15 K (cal/mol K): 25.848
Atomization energy at 0 K (kcal/mol): -1316.228365405
Atomization energy at 298.15 K (kcal/mol): -1322.463922338
Atomization enthalpy at 298.15 K (kcal/mol): -1328.981858321
Atomization free energy at 298.15 K (kcal/mol): -1232.863167246