Molecule SMILES: CC(O)(C#C)C(N)C#N
Rotational constants A, B, C (GHz): 1.93958, 1.63659, 1.11919
Dipole moment mu (Debye): 3.863
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1132.382
Zero-point vibrational energy (Hartree): 0.132997
Internal energy at 0 K (Hartree): -417.973835
Internal energy at 298.15 K (Hartree): -417.963739
Enthalpy at 298.15 K (Hartree): -417.962794
Free energy at 298.15 K (Hartree): -418.008326
Heat capacity at 298.15 K (cal/mol K): 37.255
Atomization energy at 0 K (kcal/mol): -1668.3694734621
Atomization energy at 298.15 K (kcal/mol): -1677.1433043001
Atomization enthalpy at 298.15 K (kcal/mol): -1686.625592799
Atomization free energy at 298.15 K (kcal/mol): -1553.5127361381