Molecule SMILES: CC(O)CNC(C)C#N
Rotational constants A, B, C (GHz): 3.64658, 0.72157, 0.69722
Dipole moment mu (Debye): 5.2491
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1695.7543
Zero-point vibrational energy (Hartree): 0.180518
Internal energy at 0 K (Hartree): -420.409219
Internal energy at 298.15 K (Hartree): -420.398389
Enthalpy at 298.15 K (Hartree): -420.397445
Free energy at 298.15 K (Hartree): -420.445942
Heat capacity at 298.15 K (cal/mol K): 38.797
Atomization energy at 0 K (kcal/mol): -1940.89161209
Atomization energy at 298.15 K (kcal/mol): -1952.7590622981
Atomization enthalpy at 298.15 K (kcal/mol): -1964.613962326
Atomization free energy at 298.15 K (kcal/mol): -1800.69355131