Molecule SMILES: OC(C#C)C1=CON=C1
Rotational constants A, B, C (GHz): 3.31653, 1.1955, 0.91185
Dipole moment mu (Debye): 2.3885
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1190.224
Zero-point vibrational energy (Hartree): 0.099929
Internal energy at 0 K (Hartree): -436.628352
Internal energy at 298.15 K (Hartree): -436.620253
Enthalpy at 298.15 K (Hartree): -436.619308
Free energy at 298.15 K (Hartree): -436.661855
Heat capacity at 298.15 K (cal/mol K): 29.452
Atomization energy at 0 K (kcal/mol): -1464.1893400241
Atomization energy at 298.15 K (kcal/mol): -1471.5506481031
Atomization enthalpy at 298.15 K (kcal/mol): -1479.253948587
Atomization free energy at 298.15 K (kcal/mol): -1368.821149713