Molecule SMILES: c1cc([nH]c1CO)CO
Rotational constants A, B, C (GHz): 2.85815, 1.07331, 0.81587
Dipole moment mu (Debye): 1.4287
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.1903
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1391.8623
Zero-point vibrational energy (Hartree): 0.148034
Internal energy at 0 K (Hartree): -439.108778
Internal energy at 298.15 K (Hartree): -439.099523
Enthalpy at 298.15 K (Hartree): -439.098579
Free energy at 298.15 K (Hartree): -439.143708
Heat capacity at 298.15 K (cal/mol K): 33.442
Atomization energy at 0 K (kcal/mol): -1764.9757390301
Atomization energy at 298.15 K (kcal/mol): -1775.165857681
Atomization enthalpy at 298.15 K (kcal/mol): -1785.241769694
Atomization free energy at 298.15 K (kcal/mol): -1643.761080518