Molecule SMILES: OC1(CNC1C#C)C#N
Rotational constants A, B, C (GHz): 2.46876, 1.34108, 1.11954
Dipole moment mu (Debye): 2.4698
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1117.2304
Zero-point vibrational energy (Hartree): 0.110732
Internal energy at 0 K (Hartree): -416.743725
Internal energy at 298.15 K (Hartree): -416.734843
Enthalpy at 298.15 K (Hartree): -416.733899
Free energy at 298.15 K (Hartree): -416.777312
Heat capacity at 298.15 K (cal/mol K): 32.484
Atomization energy at 0 K (kcal/mol): -1524.315997386
Atomization energy at 298.15 K (kcal/mol): -1532.0745186621
Atomization enthalpy at 298.15 K (kcal/mol): -1540.37144266
Atomization free energy at 298.15 K (kcal/mol): -1422.262953698