Molecule SMILES: c1c(oc(=O)o1)O
Rotational constants A, B, C (GHz): 7.22498, 2.34498, 1.77037
Dipole moment mu (Debye): 3.6671
Isotropic polarizability alpha (Bohr^3): 40.61
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 618.2559
Zero-point vibrational energy (Hartree): 0.054586
Internal energy at 0 K (Hartree): -416.367317
Internal energy at 298.15 K (Hartree): -416.36152
Enthalpy at 298.15 K (Hartree): -416.360576
Free energy at 298.15 K (Hartree): -416.397228
Heat capacity at 298.15 K (cal/mol K): 20.117
Atomization energy at 0 K (kcal/mol): -984.0213357511
Atomization energy at 298.15 K (kcal/mol): -988.382523301
Atomization enthalpy at 298.15 K (kcal/mol): -993.122726287
Atomization free energy at 298.15 K (kcal/mol): -924.505872155