Molecule SMILES: c1c(coc1CO)CO
Rotational constants A, B, C (GHz): 4.85968, 0.82417, 0.71939
Dipole moment mu (Debye): 0.134
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1514.9877
Zero-point vibrational energy (Hartree): 0.135712
Internal energy at 0 K (Hartree): -458.975834
Internal energy at 298.15 K (Hartree): -458.966875
Enthalpy at 298.15 K (Hartree): -458.965931
Free energy at 298.15 K (Hartree): -459.010427
Heat capacity at 298.15 K (cal/mol K): 32.118
Atomization energy at 0 K (kcal/mol): -1693.8231210291
Atomization energy at 298.15 K (kcal/mol): -1703.3104296001
Atomization enthalpy at 298.15 K (kcal/mol): -1712.7933456081
Atomization free energy at 298.15 K (kcal/mol): -1579.134556117