Molecule SMILES: N=C1OC(C#N)C2CN12
Rotational constants A, B, C (GHz): 3.37191, 1.40105, 1.14211
Dipole moment mu (Debye): 2.1756
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1027.9342
Zero-point vibrational energy (Hartree): 0.102324
Internal energy at 0 K (Hartree): -432.856674
Internal energy at 298.15 K (Hartree): -432.84946
Enthalpy at 298.15 K (Hartree): -432.848516
Free energy at 298.15 K (Hartree): -432.888858
Heat capacity at 298.15 K (cal/mol K): 26.789
Atomization energy at 0 K (kcal/mol): -1446.588340083
Atomization energy at 298.15 K (kcal/mol): -1454.5043661181
Atomization enthalpy at 298.15 K (kcal/mol): -1462.208294111
Atomization free energy at 298.15 K (kcal/mol): -1350.032275235