Molecule SMILES: NC12C(OC1=N)C2C#N
Rotational constants A, B, C (GHz): 2.35101, 1.56702, 1.30045
Dipole moment mu (Debye): 4.48
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1007.3202
Zero-point vibrational energy (Hartree): 0.101155
Internal energy at 0 K (Hartree): -432.836367
Internal energy at 298.15 K (Hartree): -432.828471
Enthalpy at 298.15 K (Hartree): -432.827526
Free energy at 298.15 K (Hartree): -432.868864
Heat capacity at 298.15 K (cal/mol K): 29.381
Atomization energy at 0 K (kcal/mol): -1433.84551482
Atomization energy at 298.15 K (kcal/mol): -1441.333579717
Atomization enthalpy at 298.15 K (kcal/mol): -1449.036880201
Atomization free energy at 298.15 K (kcal/mol): -1337.485860289