Molecule SMILES: C#CCc1c[nH]c(=O)o1
Rotational constants A, B, C (GHz): 6.03135, 0.9058, 0.79133
Dipole moment mu (Debye): 4.3123
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1337.836
Zero-point vibrational energy (Hartree): 0.1002
Internal energy at 0 K (Hartree): -436.706504
Internal energy at 298.15 K (Hartree): -436.69835
Enthalpy at 298.15 K (Hartree): -436.697406
Free energy at 298.15 K (Hartree): -436.739762
Heat capacity at 298.15 K (cal/mol K): 29.793
Atomization energy at 0 K (kcal/mol): -1513.230423392
Atomization energy at 298.15 K (kcal/mol): -1520.557218476
Atomization enthalpy at 298.15 K (kcal/mol): -1528.261146469
Atomization free energy at 298.15 K (kcal/mol): -1417.708493376