Molecule SMILES: c1cc(oc(=O)c1)O
Rotational constants A, B, C (GHz): 3.71457, 2.06516, 1.32726
Dipole moment mu (Debye): 3.0826
Isotropic polarizability alpha (Bohr^3): 61.64
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 832.8449
Zero-point vibrational energy (Hartree): 0.084628
Internal energy at 0 K (Hartree): -418.547386
Internal energy at 298.15 K (Hartree): -418.541089
Enthalpy at 298.15 K (Hartree): -418.540145
Free energy at 298.15 K (Hartree): -418.577799
Heat capacity at 298.15 K (cal/mol K): 24.073
Atomization energy at 0 K (kcal/mol): -1329.5014357731
Atomization energy at 298.15 K (kcal/mol): -1336.2157820731
Atomization enthalpy at 298.15 K (kcal/mol): -1342.734345565
Atomization free energy at 298.15 K (kcal/mol): -1248.0589251901