Molecule SMILES: NC1C=CC2OC12C#N
Rotational constants A, B, C (GHz): 2.65834, 1.60354, 1.23283
Dipole moment mu (Debye): 3.3346
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1008.8782
Zero-point vibrational energy (Hartree): 0.113684
Internal energy at 0 K (Hartree): -416.792934
Internal energy at 298.15 K (Hartree): -416.785321
Enthalpy at 298.15 K (Hartree): -416.784377
Free energy at 298.15 K (Hartree): -416.824988
Heat capacity at 298.15 K (cal/mol K): 29.094
Atomization energy at 0 K (kcal/mol): -1555.195087767
Atomization energy at 298.15 K (kcal/mol): -1563.7499179641
Atomization enthalpy at 298.15 K (kcal/mol): -1572.046841962
Atomization free energy at 298.15 K (kcal/mol): -1452.180072782