Molecule SMILES: C#Cc1cc[nH]c1C=O
Rotational constants A, B, C (GHz): 2.32545, 1.57264, 0.93818
Dipole moment mu (Debye): 2.5853
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0588
HOMO-LUMO gap (Hartree): 0.171
Electronic spatial extent r2 (Bohr^2): 1156.7236
Zero-point vibrational energy (Hartree): 0.101486
Internal energy at 0 K (Hartree): -399.577985
Internal energy at 298.15 K (Hartree): -399.570234
Enthalpy at 298.15 K (Hartree): -399.56929
Free energy at 298.15 K (Hartree): -399.610373
Heat capacity at 298.15 K (cal/mol K): 29.046
Atomization energy at 0 K (kcal/mol): -1569.2594469841
Atomization energy at 298.15 K (kcal/mol): -1576.8397557041
Atomization enthalpy at 298.15 K (kcal/mol): -1584.543683697
Atomization free energy at 298.15 K (kcal/mol): -1473.4476078101