Molecule SMILES: CC#CCc1cnoc1
Rotational constants A, B, C (GHz): 4.45102, 0.76829, 0.69905
Dipole moment mu (Debye): 3.247
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1596.8353
Zero-point vibrational energy (Hartree): 0.12363
Internal energy at 0 K (Hartree): -400.718291
Internal energy at 298.15 K (Hartree): -400.709402
Enthalpy at 298.15 K (Hartree): -400.708458
Free energy at 298.15 K (Hartree): -400.75479
Heat capacity at 298.15 K (cal/mol K): 30.361
Atomization energy at 0 K (kcal/mol): -1656.9601048241
Atomization energy at 298.15 K (kcal/mol): -1665.6034137901
Atomization enthalpy at 298.15 K (kcal/mol): -1674.493333793
Atomization free energy at 298.15 K (kcal/mol): -1550.3569933771