Molecule SMILES: C#CCc1cnno1
Rotational constants A, B, C (GHz): 6.63815, 1.31449, 1.10462
Dipole moment mu (Debye): 3.7361
Isotropic polarizability alpha (Bohr^3): 60.99
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 976.9591
Zero-point vibrational energy (Hartree): 0.082517
Internal energy at 0 K (Hartree): -377.464262
Internal energy at 298.15 K (Hartree): -377.457256
Enthalpy at 298.15 K (Hartree): -377.456311
Free energy at 298.15 K (Hartree): -377.49617
Heat capacity at 298.15 K (cal/mol K): 24.957
Atomization energy at 0 K (kcal/mol): -1253.1411205811
Atomization energy at 298.15 K (kcal/mol): -1259.410563
Atomization enthalpy at 298.15 K (kcal/mol): -1265.9284989831
Atomization free energy at 298.15 K (kcal/mol): -1172.5325694591