Molecule SMILES: OC1(C#N)C2C3NC1C23
Rotational constants A, B, C (GHz): 3.42107, 1.57619, 1.35523
Dipole moment mu (Debye): 5.5532
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 934.4252
Zero-point vibrational energy (Hartree): 0.113867
Internal energy at 0 K (Hartree): -416.740505
Internal energy at 298.15 K (Hartree): -416.733618
Enthalpy at 298.15 K (Hartree): -416.732674
Free energy at 298.15 K (Hartree): -416.771629
Heat capacity at 298.15 K (cal/mol K): 27.638
Atomization energy at 0 K (kcal/mol): -1522.295418406
Atomization energy at 298.15 K (kcal/mol): -1531.305820137
Atomization enthalpy at 298.15 K (kcal/mol): -1539.602744135
Atomization free energy at 298.15 K (kcal/mol): -1418.696820051