Molecule SMILES: C#Cc1cccc(=O)o1
Rotational constants A, B, C (GHz): 3.41629, 1.31305, 0.94849
Dipole moment mu (Debye): 4.485
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.078
HOMO-LUMO gap (Hartree): 0.1574
Electronic spatial extent r2 (Bohr^2): 1138.4429
Zero-point vibrational energy (Hartree): 0.089017
Internal energy at 0 K (Hartree): -419.453033
Internal energy at 298.15 K (Hartree): -419.445703
Enthalpy at 298.15 K (Hartree): -419.444759
Free energy at 298.15 K (Hartree): -419.484992
Heat capacity at 298.15 K (cal/mol K): 27.704
Atomization energy at 0 K (kcal/mol): -1503.1218809111
Atomization energy at 298.15 K (kcal/mol): -1510.077818176
Atomization enthalpy at 298.15 K (kcal/mol): -1517.188750164
Atomization free energy at 298.15 K (kcal/mol): -1413.778404509