Molecule SMILES: O=COC(C#N)C1CN1
Rotational constants A, B, C (GHz): 1.92678, 1.38884, 0.89132
Dipole moment mu (Debye): 2.3938
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1257.2331
Zero-point vibrational energy (Hartree): 0.111547
Internal energy at 0 K (Hartree): -453.93368
Internal energy at 298.15 K (Hartree): -453.924829
Enthalpy at 298.15 K (Hartree): -453.923885
Free energy at 298.15 K (Hartree): -453.968655
Heat capacity at 298.15 K (cal/mol K): 30.171
Atomization energy at 0 K (kcal/mol): -1506.838616718
Atomization energy at 298.15 K (kcal/mol): -1514.6159632641
Atomization enthalpy at 298.15 K (kcal/mol): -1522.912887262
Atomization free energy at 298.15 K (kcal/mol): -1405.4005318501