Molecule SMILES: CC(O)C1=NOC(=O)O1
Rotational constants A, B, C (GHz): 4.09137, 1.08194, 0.91193
Dipole moment mu (Debye): 3.3933
Isotropic polarizability alpha (Bohr^3): 59.68
HOMO energy (Hartree): -0.2917
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1215.425
Zero-point vibrational energy (Hartree): 0.099187
Internal energy at 0 K (Hartree): -510.975405
Internal energy at 298.15 K (Hartree): -510.967136
Enthalpy at 298.15 K (Hartree): -510.966192
Free energy at 298.15 K (Hartree): -511.008891
Heat capacity at 298.15 K (cal/mol K): 29.364
Atomization energy at 0 K (kcal/mol): -1408.6165154751
Atomization energy at 298.15 K (kcal/mol): -1415.869892006
Atomization enthalpy at 298.15 K (kcal/mol): -1423.573819999
Atomization free energy at 298.15 K (kcal/mol): -1312.725610167