Molecule SMILES: C(=O)Oc1[nH]c(=O)on1
Rotational constants A, B, C (GHz): 7.23514, 0.86731, 0.78077
Dipole moment mu (Debye): 2.4558
Isotropic polarizability alpha (Bohr^3): 55.04
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1300.1161
Zero-point vibrational energy (Hartree): 0.06497
Internal energy at 0 K (Hartree): -525.850558
Internal energy at 298.15 K (Hartree): -525.843093
Enthalpy at 298.15 K (Hartree): -525.842149
Free energy at 298.15 K (Hartree): -525.883503
Heat capacity at 298.15 K (cal/mol K): 25.744
Atomization energy at 0 K (kcal/mol): -1182.0123479221
Atomization energy at 298.15 K (kcal/mol): -1187.103955948
Atomization enthalpy at 298.15 K (kcal/mol): -1193.028895926
Atomization free energy at 298.15 K (kcal/mol): -1105.5302959841