Molecule SMILES: CC(O)(C#N)C(N)C#C
Rotational constants A, B, C (GHz): 1.97089, 1.60795, 1.11658
Dipole moment mu (Debye): 3.6849
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1135.0077
Zero-point vibrational energy (Hartree): 0.133069
Internal energy at 0 K (Hartree): -417.975003
Internal energy at 298.15 K (Hartree): -417.964885
Enthalpy at 298.15 K (Hartree): -417.96394
Free energy at 298.15 K (Hartree): -418.009515
Heat capacity at 298.15 K (cal/mol K): 37.159
Atomization energy at 0 K (kcal/mol): -1669.1024039741
Atomization energy at 298.15 K (kcal/mol): -1677.862429614
Atomization enthalpy at 298.15 K (kcal/mol): -1687.344718113
Atomization free energy at 298.15 K (kcal/mol): -1554.258844339