Molecule SMILES: CC(N)C(O)(CO)C#N
Rotational constants A, B, C (GHz): 2.12427, 1.41744, 1.05083
Dipole moment mu (Debye): 3.7791
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1205.755
Zero-point vibrational energy (Hartree): 0.157724
Internal energy at 0 K (Hartree): -456.343005
Internal energy at 298.15 K (Hartree): -456.332738
Enthalpy at 298.15 K (Hartree): -456.331794
Free energy at 298.15 K (Hartree): -456.377675
Heat capacity at 298.15 K (cal/mol K): 37.962
Atomization energy at 0 K (kcal/mol): -1763.0084983151
Atomization energy at 298.15 K (kcal/mol): -1773.451503093
Atomization enthalpy at 298.15 K (kcal/mol): -1784.120411111
Atomization free energy at 298.15 K (kcal/mol): -1634.637099658