Molecule SMILES: C#CCc1[nH]c(=O)[nH]n1
Rotational constants A, B, C (GHz): 3.82091, 1.06204, 0.86193
Dipole moment mu (Debye): 3.0212
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1258.3134
Zero-point vibrational energy (Hartree): 0.101402
Internal energy at 0 K (Hartree): -432.878276
Internal energy at 298.15 K (Hartree): -432.870112
Enthalpy at 298.15 K (Hartree): -432.869168
Free energy at 298.15 K (Hartree): -432.911783
Heat capacity at 298.15 K (cal/mol K): 29.773
Atomization energy at 0 K (kcal/mol): -1460.143789501
Atomization energy at 298.15 K (kcal/mol): -1467.4636819861
Atomization enthalpy at 298.15 K (kcal/mol): -1475.167609979
Atomization free energy at 298.15 K (kcal/mol): -1364.41791906