Molecule SMILES: CC(N)(C#N)C(O)C#C
Rotational constants A, B, C (GHz): 2.63011, 1.24851, 1.06442
Dipole moment mu (Debye): 5.3629
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1169.6975
Zero-point vibrational energy (Hartree): 0.132773
Internal energy at 0 K (Hartree): -417.970141
Internal energy at 298.15 K (Hartree): -417.959862
Enthalpy at 298.15 K (Hartree): -417.958918
Free energy at 298.15 K (Hartree): -418.00476
Heat capacity at 298.15 K (cal/mol K): 37.544
Atomization energy at 0 K (kcal/mol): -1666.051455216
Atomization energy at 298.15 K (kcal/mol): -1674.710451907
Atomization enthalpy at 298.15 K (kcal/mol): -1684.193367915
Atomization free energy at 298.15 K (kcal/mol): -1551.275039044