Molecule SMILES: CC(=O)OCC(N)C#N
Rotational constants A, B, C (GHz): 3.95165, 0.76188, 0.66926
Dipole moment mu (Debye): 4.7565
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1622.2351
Zero-point vibrational energy (Hartree): 0.133969
Internal energy at 0 K (Hartree): -455.183841
Internal energy at 298.15 K (Hartree): -455.173562
Enthalpy at 298.15 K (Hartree): -455.172618
Free energy at 298.15 K (Hartree): -455.221161
Heat capacity at 298.15 K (cal/mol K): 34.585
Atomization energy at 0 K (kcal/mol): -1663.474275753
Atomization energy at 298.15 K (kcal/mol): -1672.132644935
Atomization enthalpy at 298.15 K (kcal/mol): -1681.615560943
Atomization free energy at 298.15 K (kcal/mol): -1550.136737718