Molecule SMILES: CN1CC(CO)C1C#N
Rotational constants A, B, C (GHz): 2.38539, 1.26092, 0.93295
Dipole moment mu (Debye): 2.0854
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1283.0606
Zero-point vibrational energy (Hartree): 0.158448
Internal energy at 0 K (Hartree): -419.185292
Internal energy at 298.15 K (Hartree): -419.175615
Enthalpy at 298.15 K (Hartree): -419.174671
Free energy at 298.15 K (Hartree): -419.220182
Heat capacity at 298.15 K (cal/mol K): 34.381
Atomization energy at 0 K (kcal/mol): -1800.718024161
Atomization energy at 298.15 K (kcal/mol): -1811.531886758
Atomization enthalpy at 298.15 K (kcal/mol): -1822.200794776
Atomization free energy at 298.15 K (kcal/mol): -1672.740701156