Molecule SMILES: CC(O)C1NC1CC#N
Rotational constants A, B, C (GHz): 3.82339, 0.80442, 0.71553
Dipole moment mu (Debye): 5.4281
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1571.9951
Zero-point vibrational energy (Hartree): 0.158008
Internal energy at 0 K (Hartree): -419.19455
Internal energy at 298.15 K (Hartree): -419.184599
Enthalpy at 298.15 K (Hartree): -419.183655
Free energy at 298.15 K (Hartree): -419.230805
Heat capacity at 298.15 K (cal/mol K): 35.433
Atomization energy at 0 K (kcal/mol): -1806.527502483
Atomization energy at 298.15 K (kcal/mol): -1817.1694276141
Atomization enthalpy at 298.15 K (kcal/mol): -1827.838335632
Atomization free energy at 298.15 K (kcal/mol): -1679.406729263