Molecule SMILES: OC1C(CC#C)C1C#N
Rotational constants A, B, C (GHz): 2.34008, 1.25016, 0.9765
Dipole moment mu (Debye): 3.9324
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1223.9306
Zero-point vibrational energy (Hartree): 0.12215
Internal energy at 0 K (Hartree): -400.707906
Internal energy at 298.15 K (Hartree): -400.698608
Enthalpy at 298.15 K (Hartree): -400.697664
Free energy at 298.15 K (Hartree): -400.742665
Heat capacity at 298.15 K (cal/mol K): 33.435
Atomization energy at 0 K (kcal/mol): -1650.443423859
Atomization energy at 298.15 K (kcal/mol): -1658.8300816441
Atomization enthalpy at 298.15 K (kcal/mol): -1667.720001647
Atomization free energy at 298.15 K (kcal/mol): -1542.7484467521