Molecule SMILES: c1coc(c(c1=O)O)O
Rotational constants A, B, C (GHz): 2.40837, 1.88244, 1.05658
Dipole moment mu (Debye): 6.1419
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1021.4296
Zero-point vibrational energy (Hartree): 0.088752
Internal energy at 0 K (Hartree): -493.738273
Internal energy at 298.15 K (Hartree): -493.730385
Enthalpy at 298.15 K (Hartree): -493.729441
Free energy at 298.15 K (Hartree): -493.770675
Heat capacity at 298.15 K (cal/mol K): 29.058
Atomization energy at 0 K (kcal/mol): -1408.7608425451
Atomization energy at 298.15 K (kcal/mol): -1415.36537477
Atomization enthalpy at 298.15 K (kcal/mol): -1422.476306758
Atomization free energy at 298.15 K (kcal/mol): -1319.1833052861