Molecule SMILES: OC(C#C)C1=CN=CN1
Rotational constants A, B, C (GHz): 3.41876, 1.20881, 0.92301
Dipole moment mu (Debye): 2.2678
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1194.5032
Zero-point vibrational energy (Hartree): 0.113156
Internal energy at 0 K (Hartree): -416.798804
Internal energy at 298.15 K (Hartree): -416.790564
Enthalpy at 298.15 K (Hartree): -416.78962
Free energy at 298.15 K (Hartree): -416.83226
Heat capacity at 298.15 K (cal/mol K): 30.415
Atomization energy at 0 K (kcal/mol): -1558.8785655971
Atomization energy at 298.15 K (kcal/mol): -1567.039947651
Atomization enthalpy at 298.15 K (kcal/mol): -1575.336871649
Atomization free energy at 298.15 K (kcal/mol): -1456.7433182301