Molecule SMILES: C#Cc1ccc(=O)oc1
Rotational constants A, B, C (GHz): 5.69972, 1.03237, 0.87406
Dipole moment mu (Debye): 3.7731
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0687
HOMO-LUMO gap (Hartree): 0.166
Electronic spatial extent r2 (Bohr^2): 1215.7358
Zero-point vibrational energy (Hartree): 0.089041
Internal energy at 0 K (Hartree): -419.453193
Internal energy at 298.15 K (Hartree): -419.445818
Enthalpy at 298.15 K (Hartree): -419.444874
Free energy at 298.15 K (Hartree): -419.485159
Heat capacity at 298.15 K (cal/mol K): 27.906
Atomization energy at 0 K (kcal/mol): -1503.2222823511
Atomization energy at 298.15 K (kcal/mol): -1510.149981711
Atomization enthalpy at 298.15 K (kcal/mol): -1517.260913699
Atomization free energy at 298.15 K (kcal/mol): -1413.883198512