Molecule SMILES: c1c(oc(=O)n1C=O)O
Rotational constants A, B, C (GHz): 3.87973, 1.24763, 0.94405
Dipole moment mu (Debye): 5.1521
Isotropic polarizability alpha (Bohr^3): 59.28
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1111.3781
Zero-point vibrational energy (Hartree): 0.07634
Internal energy at 0 K (Hartree): -509.821133
Internal energy at 298.15 K (Hartree): -509.813298
Enthalpy at 298.15 K (Hartree): -509.812354
Free energy at 298.15 K (Hartree): -509.853823
Heat capacity at 298.15 K (cal/mol K): 27.687
Atomization energy at 0 K (kcal/mol): -1312.152066941
Atomization energy at 298.15 K (kcal/mol): -1317.90067689
Atomization enthalpy at 298.15 K (kcal/mol): -1324.418612873
Atomization free energy at 298.15 K (kcal/mol): -1229.132626241