Molecule SMILES: NC(CC#C)C(O)C#N
Rotational constants A, B, C (GHz): 3.74094, 0.85652, 0.79698
Dipole moment mu (Debye): 3.991
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1426.9528
Zero-point vibrational energy (Hartree): 0.134569
Internal energy at 0 K (Hartree): -417.976586
Internal energy at 298.15 K (Hartree): -417.966867
Enthalpy at 298.15 K (Hartree): -417.965923
Free energy at 298.15 K (Hartree): -418.011431
Heat capacity at 298.15 K (cal/mol K): 35.318
Atomization energy at 0 K (kcal/mol): -1670.095750721
Atomization energy at 298.15 K (kcal/mol): -1679.106152452
Atomization enthalpy at 298.15 K (kcal/mol): -1688.58906846
Atomization free energy at 298.15 K (kcal/mol): -1555.4611515831