Molecule SMILES: OC(C#N)C1CCC1=O
Rotational constants A, B, C (GHz): 2.51619, 1.31162, 0.91166
Dipole moment mu (Debye): 5.2178
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1225.7927
Zero-point vibrational energy (Hartree): 0.122565
Internal energy at 0 K (Hartree): -437.893975
Internal energy at 298.15 K (Hartree): -437.884984
Enthalpy at 298.15 K (Hartree): -437.884039
Free energy at 298.15 K (Hartree): -437.928704
Heat capacity at 298.15 K (cal/mol K): 31.847
Atomization energy at 0 K (kcal/mol): -1630.5275432171
Atomization energy at 298.15 K (kcal/mol): -1639.106218756
Atomization enthalpy at 298.15 K (kcal/mol): -1647.99551125
Atomization free energy at 298.15 K (kcal/mol): -1522.557717168