Molecule SMILES: NC1(C#C)C(O)C1C#N
Rotational constants A, B, C (GHz): 2.6646, 1.23443, 1.08007
Dipole moment mu (Debye): 4.6761
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1143.1466
Zero-point vibrational energy (Hartree): 0.110983
Internal energy at 0 K (Hartree): -416.76022
Internal energy at 298.15 K (Hartree): -416.751191
Enthalpy at 298.15 K (Hartree): -416.750247
Free energy at 298.15 K (Hartree): -416.793748
Heat capacity at 298.15 K (cal/mol K): 33.505
Atomization energy at 0 K (kcal/mol): -1534.666758341
Atomization energy at 298.15 K (kcal/mol): -1542.333035794
Atomization enthalpy at 298.15 K (kcal/mol): -1550.629959792
Atomization free energy at 298.15 K (kcal/mol): -1432.576691622