Molecule SMILES: CC(O)(C#N)C1CCC1
Rotational constants A, B, C (GHz): 2.58743, 1.2396, 1.03847
Dipole moment mu (Debye): 3.3428
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.293
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1238.3928
Zero-point vibrational energy (Hartree): 0.169717
Internal energy at 0 K (Hartree): -403.15414
Internal energy at 298.15 K (Hartree): -403.14456
Enthalpy at 298.15 K (Hartree): -403.143616
Free energy at 298.15 K (Hartree): -403.188418
Heat capacity at 298.15 K (cal/mol K): 35.736
Atomization energy at 0 K (kcal/mol): -1929.774035137
Atomization energy at 298.15 K (kcal/mol): -1941.53794636
Atomization enthalpy at 298.15 K (kcal/mol): -1952.799850383
Atomization free energy at 298.15 K (kcal/mol): -1795.035302657