Molecule SMILES: c1c(=O)occ(n1)O
Rotational constants A, B, C (GHz): 5.85296, 1.63904, 1.28046
Dipole moment mu (Debye): 3.0254
Isotropic polarizability alpha (Bohr^3): 57.79
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0904
HOMO-LUMO gap (Hartree): 0.1425
Electronic spatial extent r2 (Bohr^2): 842.8488
Zero-point vibrational energy (Hartree): 0.072562
Internal energy at 0 K (Hartree): -434.576241
Internal energy at 298.15 K (Hartree): -434.570012
Enthalpy at 298.15 K (Hartree): -434.569068
Free energy at 298.15 K (Hartree): -434.606666
Heat capacity at 298.15 K (cal/mol K): 23.296
Atomization energy at 0 K (kcal/mol): -1199.004036624
Atomization energy at 298.15 K (kcal/mol): -1204.871873283
Atomization enthalpy at 298.15 K (kcal/mol): -1210.79744077
Atomization free energy at 298.15 K (kcal/mol): -1123.946430116