Molecule SMILES: C#CC1OC1(C#C)C#N
Rotational constants A, B, C (GHz): 2.60288, 1.33154, 1.00798
Dipole moment mu (Debye): 4.1069
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1129.7747
Zero-point vibrational energy (Hartree): 0.073518
Internal energy at 0 K (Hartree): -398.2505
Internal energy at 298.15 K (Hartree): -398.24189
Enthalpy at 298.15 K (Hartree): -398.240946
Free energy at 298.15 K (Hartree): -398.283888
Heat capacity at 298.15 K (cal/mol K): 30.953
Atomization energy at 0 K (kcal/mol): -1364.1022820331
Atomization energy at 298.15 K (kcal/mol): -1369.3664550341
Atomization enthalpy at 298.15 K (kcal/mol): -1375.884391017
Atomization free energy at 298.15 K (kcal/mol): -1282.288913631