Molecule SMILES: CC1OC(=N)C2(O)CC12
Rotational constants A, B, C (GHz): 2.75494, 1.58607, 1.15361
Dipole moment mu (Debye): 2.6249
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1081.4083
Zero-point vibrational energy (Hartree): 0.147621
Internal energy at 0 K (Hartree): -439.097028
Internal energy at 298.15 K (Hartree): -439.08874
Enthalpy at 298.15 K (Hartree): -439.087796
Free energy at 298.15 K (Hartree): -439.129478
Heat capacity at 298.15 K (cal/mol K): 32.313
Atomization energy at 0 K (kcal/mol): -1757.6025082801
Atomization energy at 298.15 K (kcal/mol): -1768.399428134
Atomization enthalpy at 298.15 K (kcal/mol): -1778.475340147
Atomization free energy at 298.15 K (kcal/mol): -1634.831627448