Molecule SMILES: CNCC(O)(C#C)C#N
Rotational constants A, B, C (GHz): 2.24343, 1.1652, 0.94054
Dipole moment mu (Debye): 4.3051
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1314.5871
Zero-point vibrational energy (Hartree): 0.133535
Internal energy at 0 K (Hartree): -417.960301
Internal energy at 298.15 K (Hartree): -417.95035
Enthalpy at 298.15 K (Hartree): -417.949406
Free energy at 298.15 K (Hartree): -417.995282
Heat capacity at 298.15 K (cal/mol K): 35.685
Atomization energy at 0 K (kcal/mol): -1659.8767666561
Atomization energy at 298.15 K (kcal/mol): -1668.741586299
Atomization enthalpy at 298.15 K (kcal/mol): -1678.224502307
Atomization free energy at 298.15 K (kcal/mol): -1545.327508742