Molecule SMILES: OC1C(C#C)C1C#N
Rotational constants A, B, C (GHz): 2.5561, 2.02618, 1.55883
Dipole moment mu (Debye): 3.998
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 848.5048
Zero-point vibrational energy (Hartree): 0.09364
Internal energy at 0 K (Hartree): -361.41977
Internal energy at 298.15 K (Hartree): -361.411857
Enthalpy at 298.15 K (Hartree): -361.410913
Free energy at 298.15 K (Hartree): -361.452061
Heat capacity at 298.15 K (cal/mol K): 28.511
Atomization energy at 0 K (kcal/mol): -1373.8261614971
Atomization energy at 298.15 K (kcal/mol): -1380.4156335061
Atomization enthalpy at 298.15 K (kcal/mol): -1387.527193003
Atomization free energy at 298.15 K (kcal/mol): -1287.080572355