Molecule SMILES: CC(O)C(N)(CO)C#N
Rotational constants A, B, C (GHz): 2.11389, 1.38253, 1.05049
Dipole moment mu (Debye): 3.9635
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1208.4758
Zero-point vibrational energy (Hartree): 0.157658
Internal energy at 0 K (Hartree): -456.341909
Internal energy at 298.15 K (Hartree): -456.331557
Enthalpy at 298.15 K (Hartree): -456.330613
Free energy at 298.15 K (Hartree): -456.376713
Heat capacity at 298.15 K (cal/mol K): 38.048
Atomization energy at 0 K (kcal/mol): -1762.320748451
Atomization energy at 298.15 K (kcal/mol): -1772.710414964
Atomization enthalpy at 298.15 K (kcal/mol): -1783.3793229821
Atomization free energy at 298.15 K (kcal/mol): -1634.033436