Molecule SMILES: c1cc([nH]c1O)OC=O
Rotational constants A, B, C (GHz): 5.67968, 0.84626, 0.76043
Dipole moment mu (Debye): 4.2043
Isotropic polarizability alpha (Bohr^3): 66.89
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1390.2301
Zero-point vibrational energy (Hartree): 0.100261
Internal energy at 0 K (Hartree): -473.86743
Internal energy at 298.15 K (Hartree): -473.859129
Enthalpy at 298.15 K (Hartree): -473.858184
Free energy at 298.15 K (Hartree): -473.900895
Heat capacity at 298.15 K (cal/mol K): 29.905
Atomization energy at 0 K (kcal/mol): -1477.5370839631
Atomization energy at 298.15 K (kcal/mol): -1484.7710077151
Atomization enthalpy at 298.15 K (kcal/mol): -1492.4743081991
Atomization free energy at 298.15 K (kcal/mol): -1381.8890246381