Molecule SMILES: N=C1OCC2(CN12)C#N
Rotational constants A, B, C (GHz): 3.88192, 1.25764, 1.13431
Dipole moment mu (Debye): 4.0652
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.283
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1051.492
Zero-point vibrational energy (Hartree): 0.102308
Internal energy at 0 K (Hartree): -432.860325
Internal energy at 298.15 K (Hartree): -432.853056
Enthalpy at 298.15 K (Hartree): -432.852112
Free energy at 298.15 K (Hartree): -432.892317
Heat capacity at 298.15 K (cal/mol K): 27.087
Atomization energy at 0 K (kcal/mol): -1448.879375442
Atomization energy at 298.15 K (kcal/mol): -1456.760888482
Atomization enthalpy at 298.15 K (kcal/mol): -1464.464816475
Atomization free energy at 298.15 K (kcal/mol): -1352.202828866