Molecule SMILES: C#Cc1cc(=O)nco1
Rotational constants A, B, C (GHz): 3.90952, 1.22873, 0.9349
Dipole moment mu (Debye): 5.1944
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0755
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1132.8256
Zero-point vibrational energy (Hartree): 0.077437
Internal energy at 0 K (Hartree): -435.494453
Internal energy at 298.15 K (Hartree): -435.487215
Enthalpy at 298.15 K (Hartree): -435.48627
Free energy at 298.15 K (Hartree): -435.526537
Heat capacity at 298.15 K (cal/mol K): 26.602
Atomization energy at 0 K (kcal/mol): -1380.5091323471
Atomization energy at 298.15 K (kcal/mol): -1386.633620187
Atomization enthalpy at 298.15 K (kcal/mol): -1393.150928661
Atomization free energy at 298.15 K (kcal/mol): -1297.621468537