Molecule SMILES: CC(N)(C#N)C(O)C#N
Rotational constants A, B, C (GHz): 2.67397, 1.24834, 1.06345
Dipole moment mu (Debye): 1.8647
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2865
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1147.3931
Zero-point vibrational energy (Hartree): 0.122311
Internal energy at 0 K (Hartree): -434.074931
Internal energy at 298.15 K (Hartree): -434.064947
Enthalpy at 298.15 K (Hartree): -434.064003
Free energy at 298.15 K (Hartree): -434.1095
Heat capacity at 298.15 K (cal/mol K): 35.622
Atomization energy at 0 K (kcal/mol): -1583.203951982
Atomization energy at 298.15 K (kcal/mol): -1591.1588835751
Atomization enthalpy at 298.15 K (kcal/mol): -1600.048803578
Atomization free energy at 298.15 K (kcal/mol): -1474.773534327