Molecule SMILES: CC(O)CCNCC#N
Rotational constants A, B, C (GHz): 5.91057, 0.48909, 0.46774
Dipole moment mu (Debye): 4.0185
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 2288.5609
Zero-point vibrational energy (Hartree): 0.180885
Internal energy at 0 K (Hartree): -420.40816
Internal energy at 298.15 K (Hartree): -420.397278
Enthalpy at 298.15 K (Hartree): -420.396334
Free energy at 298.15 K (Hartree): -420.445401
Heat capacity at 298.15 K (cal/mol K): 37.979
Atomization energy at 0 K (kcal/mol): -1940.2270800591
Atomization energy at 298.15 K (kcal/mol): -1952.061899799
Atomization enthalpy at 298.15 K (kcal/mol): -1963.916799827
Atomization free energy at 298.15 K (kcal/mol): -1800.354068941