Molecule SMILES: OC1(CNC1C#N)C#C
Rotational constants A, B, C (GHz): 2.396, 1.38076, 1.14005
Dipole moment mu (Debye): 4.5866
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1104.0325
Zero-point vibrational energy (Hartree): 0.110965
Internal energy at 0 K (Hartree): -416.748375
Internal energy at 298.15 K (Hartree): -416.739558
Enthalpy at 298.15 K (Hartree): -416.738613
Free energy at 298.15 K (Hartree): -416.78193
Heat capacity at 298.15 K (cal/mol K): 32.358
Atomization energy at 0 K (kcal/mol): -1527.2339142361
Atomization energy at 298.15 K (kcal/mol): -1535.033223597
Atomization enthalpy at 298.15 K (kcal/mol): -1543.329520086
Atomization free energy at 298.15 K (kcal/mol): -1425.16079026