Molecule SMILES: c1[nH]c(c(n1)CO)CO
Rotational constants A, B, C (GHz): 1.92496, 1.62934, 0.93881
Dipole moment mu (Debye): 2.5284
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1213.952
Zero-point vibrational energy (Hartree): 0.137494
Internal energy at 0 K (Hartree): -455.171093
Internal energy at 298.15 K (Hartree): -455.162269
Enthalpy at 298.15 K (Hartree): -455.161325
Free energy at 298.15 K (Hartree): -455.205384
Heat capacity at 298.15 K (cal/mol K): 31.88
Atomization energy at 0 K (kcal/mol): -1655.4747910211
Atomization energy at 298.15 K (kcal/mol): -1665.046185798
Atomization enthalpy at 298.15 K (kcal/mol): -1674.529101806
Atomization free energy at 298.15 K (kcal/mol): -1540.2365282251