Molecule SMILES: NC(CC(O)C#C)C#N
Rotational constants A, B, C (GHz): 3.27256, 0.8569, 0.70428
Dipole moment mu (Debye): 1.5692
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1522.3568
Zero-point vibrational energy (Hartree): 0.13468
Internal energy at 0 K (Hartree): -417.971897
Internal energy at 298.15 K (Hartree): -417.962206
Enthalpy at 298.15 K (Hartree): -417.961262
Free energy at 298.15 K (Hartree): -418.006806
Heat capacity at 298.15 K (cal/mol K): 35.228
Atomization energy at 0 K (kcal/mol): -1667.1533610201
Atomization energy at 298.15 K (kcal/mol): -1676.181333003
Atomization enthalpy at 298.15 K (kcal/mol): -1685.664249011
Atomization free energy at 298.15 K (kcal/mol): -1552.558922458