Molecule SMILES: NC(CC#CCO)C#N
Rotational constants A, B, C (GHz): 5.35233, 0.57319, 0.53775
Dipole moment mu (Debye): 3.9919
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1960.1448
Zero-point vibrational energy (Hartree): 0.134646
Internal energy at 0 K (Hartree): -417.973736
Internal energy at 298.15 K (Hartree): -417.963348
Enthalpy at 298.15 K (Hartree): -417.962404
Free energy at 298.15 K (Hartree): -418.011276
Heat capacity at 298.15 K (cal/mol K): 35.476
Atomization energy at 0 K (kcal/mol): -1668.307350071
Atomization energy at 298.15 K (kcal/mol): -1676.8979482811
Atomization enthalpy at 298.15 K (kcal/mol): -1686.380864289
Atomization free energy at 298.15 K (kcal/mol): -1555.363887688