Molecule SMILES: CN1C2C3OC3(C#N)C12
Rotational constants A, B, C (GHz): 2.69831, 1.67323, 1.22931
Dipole moment mu (Debye): 3.5652
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 995.7452
Zero-point vibrational energy (Hartree): 0.111879
Internal energy at 0 K (Hartree): -416.727542
Internal energy at 298.15 K (Hartree): -416.719963
Enthalpy at 298.15 K (Hartree): -416.719019
Free energy at 298.15 K (Hartree): -416.759628
Heat capacity at 298.15 K (cal/mol K): 28.595
Atomization energy at 0 K (kcal/mol): -1514.1610192391
Atomization energy at 298.15 K (kcal/mol): -1522.737184742
Atomization enthalpy at 298.15 K (kcal/mol): -1531.03410874
Atomization free energy at 298.15 K (kcal/mol): -1411.166084542