Molecule SMILES: c1cc(oc1)C(=O)CO
Rotational constants A, B, C (GHz): 4.41636, 1.03184, 0.84078
Dipole moment mu (Debye): 4.2296
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1287.9981
Zero-point vibrational energy (Hartree): 0.111993
Internal energy at 0 K (Hartree): -457.797246
Internal energy at 298.15 K (Hartree): -457.788996
Enthalpy at 298.15 K (Hartree): -457.788052
Free energy at 298.15 K (Hartree): -457.830846
Heat capacity at 298.15 K (cal/mol K): 29.388
Atomization energy at 0 K (kcal/mol): -1582.100163651
Atomization energy at 298.15 K (kcal/mol): -1590.255270615
Atomization enthalpy at 298.15 K (kcal/mol): -1598.552194613
Atomization free energy at 298.15 K (kcal/mol): -1480.159444074