Molecule SMILES: OC(C#C)C1=CC=NO1
Rotational constants A, B, C (GHz): 3.31344, 1.1508, 1.06137
Dipole moment mu (Debye): 2.0812
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1144.6345
Zero-point vibrational energy (Hartree): 0.099853
Internal energy at 0 K (Hartree): -436.63048
Internal energy at 298.15 K (Hartree): -436.622334
Enthalpy at 298.15 K (Hartree): -436.62139
Free energy at 298.15 K (Hartree): -436.664017
Heat capacity at 298.15 K (cal/mol K): 29.481
Atomization energy at 0 K (kcal/mol): -1465.5246791761
Atomization energy at 298.15 K (kcal/mol): -1472.8564943321
Atomization enthalpy at 298.15 K (kcal/mol): -1480.560422325
Atomization free energy at 298.15 K (kcal/mol): -1370.177824171