Molecule SMILES: CC(N)(CO)C(O)C#N
Rotational constants A, B, C (GHz): 2.74674, 1.12446, 0.98101
Dipole moment mu (Debye): 4.1327
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1252.9478
Zero-point vibrational energy (Hartree): 0.157095
Internal energy at 0 K (Hartree): -456.339538
Internal energy at 298.15 K (Hartree): -456.328928
Enthalpy at 298.15 K (Hartree): -456.327984
Free energy at 298.15 K (Hartree): -456.374575
Heat capacity at 298.15 K (cal/mol K): 38.685
Atomization energy at 0 K (kcal/mol): -1760.8329246121
Atomization energy at 298.15 K (kcal/mol): -1771.060693803
Atomization enthalpy at 298.15 K (kcal/mol): -1781.729601821
Atomization free energy at 298.15 K (kcal/mol): -1632.691821758