Molecule SMILES: c1c[nH]c(c1CO)CO
Rotational constants A, B, C (GHz): 2.43449, 1.23284, 0.86649
Dipole moment mu (Debye): 2.9651
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1318.2296
Zero-point vibrational energy (Hartree): 0.147955
Internal energy at 0 K (Hartree): -439.10466
Internal energy at 298.15 K (Hartree): -439.095373
Enthalpy at 298.15 K (Hartree): -439.094429
Free energy at 298.15 K (Hartree): -439.139648
Heat capacity at 298.15 K (cal/mol K): 33.571
Atomization energy at 0 K (kcal/mol): -1762.3916569681
Atomization energy at 298.15 K (kcal/mol): -1772.561695331
Atomization enthalpy at 298.15 K (kcal/mol): -1782.637607344
Atomization free energy at 298.15 K (kcal/mol): -1641.213393978