Molecule SMILES: C#CCc1noc(=O)o1
Rotational constants A, B, C (GHz): 6.47353, 0.92163, 0.81076
Dipole moment mu (Debye): 4.0658
Isotropic polarizability alpha (Bohr^3): 61.69
HOMO energy (Hartree): -0.2889
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1287.2391
Zero-point vibrational energy (Hartree): 0.075707
Internal energy at 0 K (Hartree): -472.60235
Internal energy at 298.15 K (Hartree): -472.594676
Enthalpy at 298.15 K (Hartree): -472.593732
Free energy at 298.15 K (Hartree): -472.635397
Heat capacity at 298.15 K (cal/mol K): 27.241
Atomization energy at 0 K (kcal/mol): -1311.5396181571
Atomization energy at 298.15 K (kcal/mol): -1317.3898845641
Atomization enthalpy at 298.15 K (kcal/mol): -1323.907820547
Atomization free energy at 298.15 K (kcal/mol): -1229.0002218421