Molecule SMILES: OC1C2NC(CC#N)C12
Rotational constants A, B, C (GHz): 3.57495, 1.06621, 0.99919
Dipole moment mu (Debye): 4.5076
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1207.8332
Zero-point vibrational energy (Hartree): 0.137068
Internal energy at 0 K (Hartree): -417.965922
Internal energy at 298.15 K (Hartree): -417.957925
Enthalpy at 298.15 K (Hartree): -417.956981
Free energy at 298.15 K (Hartree): -417.998933
Heat capacity at 298.15 K (cal/mol K): 30.518
Atomization energy at 0 K (kcal/mol): -1663.403994745
Atomization energy at 298.15 K (kcal/mol): -1673.4949669741
Atomization enthalpy at 298.15 K (kcal/mol): -1682.977882982
Atomization free energy at 298.15 K (kcal/mol): -1547.618544101