Molecule SMILES: c1c(=O)c(coc1O)O
Rotational constants A, B, C (GHz): 3.27227, 1.37707, 0.9692
Dipole moment mu (Debye): 6.0742
Isotropic polarizability alpha (Bohr^3): 64.42
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1097.8135
Zero-point vibrational energy (Hartree): 0.0891
Internal energy at 0 K (Hartree): -493.740775
Internal energy at 298.15 K (Hartree): -493.733226
Enthalpy at 298.15 K (Hartree): -493.732282
Free energy at 298.15 K (Hartree): -493.77268
Heat capacity at 298.15 K (cal/mol K): 28.72
Atomization energy at 0 K (kcal/mol): -1410.3308700631
Atomization energy at 298.15 K (kcal/mol): -1417.148127839
Atomization enthalpy at 298.15 K (kcal/mol): -1424.2590598271
Atomization free energy at 298.15 K (kcal/mol): -1320.441460831