Molecule SMILES: c1c(c(=O)ocn1)CO
Rotational constants A, B, C (GHz): 2.74212, 1.4997, 0.97533
Dipole moment mu (Debye): 1.731
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0629
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1113.201
Zero-point vibrational energy (Hartree): 0.101399
Internal energy at 0 K (Hartree): -473.873257
Internal energy at 298.15 K (Hartree): -473.865421
Enthalpy at 298.15 K (Hartree): -473.864477
Free energy at 298.15 K (Hartree): -473.906128
Heat capacity at 298.15 K (cal/mol K): 28.067
Atomization energy at 0 K (kcal/mol): -1481.1935789061
Atomization energy at 298.15 K (kcal/mol): -1488.7192943431
Atomization enthalpy at 298.15 K (kcal/mol): -1496.4232223361
Atomization free energy at 298.15 K (kcal/mol): -1385.172779235