Molecule SMILES: NC(COCC#C)C#N
Rotational constants A, B, C (GHz): 2.15908, 1.07271, 0.98699
Dipole moment mu (Debye): 3.6857
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1314.3593
Zero-point vibrational energy (Hartree): 0.134065
Internal energy at 0 K (Hartree): -417.956725
Internal energy at 298.15 K (Hartree): -417.946664
Enthalpy at 298.15 K (Hartree): -417.94572
Free energy at 298.15 K (Hartree): -417.993341
Heat capacity at 298.15 K (cal/mol K): 35.106
Atomization energy at 0 K (kcal/mol): -1657.632794472
Atomization energy at 298.15 K (kcal/mol): -1666.428588125
Atomization enthalpy at 298.15 K (kcal/mol): -1675.911504133
Atomization free energy at 298.15 K (kcal/mol): -1544.109513773