Molecule SMILES: c1c(oc(=O)cn1)CO
Rotational constants A, B, C (GHz): 3.64949, 1.17239, 0.89628
Dipole moment mu (Debye): 2.7821
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0822
HOMO-LUMO gap (Hartree): 0.1692
Electronic spatial extent r2 (Bohr^2): 1201.2262
Zero-point vibrational energy (Hartree): 0.101006
Internal energy at 0 K (Hartree): -473.858177
Internal energy at 298.15 K (Hartree): -473.850432
Enthalpy at 298.15 K (Hartree): -473.849488
Free energy at 298.15 K (Hartree): -473.890929
Heat capacity at 298.15 K (cal/mol K): 28.172
Atomization energy at 0 K (kcal/mol): -1471.7307431861
Atomization energy at 298.15 K (kcal/mol): -1479.3135619421
Atomization enthalpy at 298.15 K (kcal/mol): -1487.0174899351
Atomization free energy at 298.15 K (kcal/mol): -1375.6352699441