Molecule SMILES: CN1C(CO)C1CC#N
Rotational constants A, B, C (GHz): 3.53502, 0.87904, 0.81827
Dipole moment mu (Debye): 4.2712
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1430.3221
Zero-point vibrational energy (Hartree): 0.157871
Internal energy at 0 K (Hartree): -419.174432
Internal energy at 298.15 K (Hartree): -419.16442
Enthalpy at 298.15 K (Hartree): -419.163476
Free energy at 298.15 K (Hartree): -419.210152
Heat capacity at 298.15 K (cal/mol K): 35.269
Atomization energy at 0 K (kcal/mol): -1793.9032764211
Atomization energy at 298.15 K (kcal/mol): -1804.506923503
Atomization enthalpy at 298.15 K (kcal/mol): -1815.175831521
Atomization free energy at 298.15 K (kcal/mol): -1666.446785886