Molecule SMILES: C#Cc1coc(=O)o1
Rotational constants A, B, C (GHz): 6.90787, 1.41348, 1.17338
Dipole moment mu (Debye): 4.4622
Isotropic polarizability alpha (Bohr^3): 58.83
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 907.5439
Zero-point vibrational energy (Hartree): 0.059703
Internal energy at 0 K (Hartree): -417.288087
Internal energy at 298.15 K (Hartree): -417.281752
Enthalpy at 298.15 K (Hartree): -417.280807
Free energy at 298.15 K (Hartree): -417.31871
Heat capacity at 298.15 K (cal/mol K): 23.135
Atomization energy at 0 K (kcal/mol): -1167.1315994961
Atomization energy at 298.15 K (kcal/mol): -1172.044994966
Atomization enthalpy at 298.15 K (kcal/mol): -1177.376938939
Atomization free energy at 298.15 K (kcal/mol): -1099.191827575