Molecule SMILES: C#Cc1c(cc[nH]1)C=O
Rotational constants A, B, C (GHz): 2.2379, 1.59378, 0.93085
Dipole moment mu (Debye): 5.1611
Isotropic polarizability alpha (Bohr^3): 83.56
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 1163.389
Zero-point vibrational energy (Hartree): 0.101189
Internal energy at 0 K (Hartree): -399.573159
Internal energy at 298.15 K (Hartree): -399.565294
Enthalpy at 298.15 K (Hartree): -399.56435
Free energy at 298.15 K (Hartree): -399.605679
Heat capacity at 298.15 K (cal/mol K): 29.325
Atomization energy at 0 K (kcal/mol): -1566.23108855
Atomization energy at 298.15 K (kcal/mol): -1573.739861244
Atomization enthalpy at 298.15 K (kcal/mol): -1581.443789237
Atomization free energy at 298.15 K (kcal/mol): -1470.5020805641