Molecule SMILES: N=COC(C#C)C#N
Rotational constants A, B, C (GHz): 2.93869, 1.47978, 1.02504
Dipole moment mu (Debye): 3.6796
Isotropic polarizability alpha (Bohr^3): 63.82
HOMO energy (Hartree): -0.2902
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1066.0604
Zero-point vibrational energy (Hartree): 0.081119
Internal energy at 0 K (Hartree): -377.471135
Internal energy at 298.15 K (Hartree): -377.462821
Enthalpy at 298.15 K (Hartree): -377.461876
Free energy at 298.15 K (Hartree): -377.505054
Heat capacity at 298.15 K (cal/mol K): 27.934
Atomization energy at 0 K (kcal/mol): -1257.453989938
Atomization energy at 298.15 K (kcal/mol): -1262.902650585
Atomization enthalpy at 298.15 K (kcal/mol): -1269.420586568
Atomization free energy at 298.15 K (kcal/mol): -1178.107359415