Molecule SMILES: CN=C1C(=CCO1)C#C
Rotational constants A, B, C (GHz): 2.24205, 1.54902, 0.92665
Dipole moment mu (Debye): 2.5814
Isotropic polarizability alpha (Bohr^3): 85.37
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1226.1141
Zero-point vibrational energy (Hartree): 0.122947
Internal energy at 0 K (Hartree): -400.736315
Internal energy at 298.15 K (Hartree): -400.727515
Enthalpy at 298.15 K (Hartree): -400.72657
Free energy at 298.15 K (Hartree): -400.770925
Heat capacity at 298.15 K (cal/mol K): 31.453
Atomization energy at 0 K (kcal/mol): -1668.27032704
Atomization energy at 298.15 K (kcal/mol): -1676.969484307
Atomization enthalpy at 298.15 K (kcal/mol): -1685.858776801
Atomization free energy at 298.15 K (kcal/mol): -1560.481851092