Molecule SMILES: OCC1NC1(C#C)C#N
Rotational constants A, B, C (GHz): 2.42402, 1.18929, 0.89362
Dipole moment mu (Debye): 2.3517
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1268.2329
Zero-point vibrational energy (Hartree): 0.110851
Internal energy at 0 K (Hartree): -416.742954
Internal energy at 298.15 K (Hartree): -416.733822
Enthalpy at 298.15 K (Hartree): -416.732877
Free energy at 298.15 K (Hartree): -416.777225
Heat capacity at 298.15 K (cal/mol K): 32.843
Atomization energy at 0 K (kcal/mol): -1523.832187947
Atomization energy at 298.15 K (kcal/mol): -1531.433831973
Atomization enthalpy at 298.15 K (kcal/mol): -1539.730128462
Atomization free energy at 298.15 K (kcal/mol): -1422.208360415