Molecule SMILES: c1(=O)nc(oc(n1)O)O
Rotational constants A, B, C (GHz): 2.09462, 2.03961, 1.03337
Dipole moment mu (Debye): 3.8371
Isotropic polarizability alpha (Bohr^3): 54.83
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1014.8034
Zero-point vibrational energy (Hartree): 0.067164
Internal energy at 0 K (Hartree): -525.894664
Internal energy at 298.15 K (Hartree): -525.887859
Enthalpy at 298.15 K (Hartree): -525.886915
Free energy at 298.15 K (Hartree): -525.926381
Heat capacity at 298.15 K (cal/mol K): 25.063
Atomization energy at 0 K (kcal/mol): -1209.6892598761
Atomization energy at 298.15 K (kcal/mol): -1215.195023842
Atomization enthalpy at 298.15 K (kcal/mol): -1221.11996382
Atomization free energy at 298.15 K (kcal/mol): -1132.436626886