Molecule SMILES: c1c(oc(=O)cn1)O
Rotational constants A, B, C (GHz): 3.79611, 2.10239, 1.35304
Dipole moment mu (Debye): 2.6672
Isotropic polarizability alpha (Bohr^3): 58.59
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.075
HOMO-LUMO gap (Hartree): 0.1625
Electronic spatial extent r2 (Bohr^2): 805.6569
Zero-point vibrational energy (Hartree): 0.072551
Internal energy at 0 K (Hartree): -434.584985
Internal energy at 298.15 K (Hartree): -434.578796
Enthalpy at 298.15 K (Hartree): -434.577852
Free energy at 298.15 K (Hartree): -434.615363
Heat capacity at 298.15 K (cal/mol K): 23.168
Atomization energy at 0 K (kcal/mol): -1204.4909753201
Atomization energy at 298.15 K (kcal/mol): -1210.383912339
Atomization enthalpy at 298.15 K (kcal/mol): -1216.309479826
Atomization free energy at 298.15 K (kcal/mol): -1129.403875889