Molecule SMILES: C#Cc1c[nH]ccc1=O
Rotational constants A, B, C (GHz): 3.03592, 1.4952, 1.00181
Dipole moment mu (Debye): 6.5692
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 1098.3181
Zero-point vibrational energy (Hartree): 0.102255
Internal energy at 0 K (Hartree): -399.574695
Internal energy at 298.15 K (Hartree): -399.567144
Enthalpy at 298.15 K (Hartree): -399.566199
Free energy at 298.15 K (Hartree): -399.606691
Heat capacity at 298.15 K (cal/mol K): 29
Atomization energy at 0 K (kcal/mol): -1567.194942374
Atomization energy at 298.15 K (kcal/mol): -1574.900752894
Atomization enthalpy at 298.15 K (kcal/mol): -1582.604053378
Atomization free energy at 298.15 K (kcal/mol): -1471.137119672