Molecule SMILES: CC(O)C1C2N1CC2=O
Rotational constants A, B, C (GHz): 2.85599, 1.18818, 1.0939
Dipole moment mu (Debye): 2.9587
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1184.3591
Zero-point vibrational energy (Hartree): 0.146127
Internal energy at 0 K (Hartree): -439.048343
Internal energy at 298.15 K (Hartree): -439.039581
Enthalpy at 298.15 K (Hartree): -439.038637
Free energy at 298.15 K (Hartree): -439.082077
Heat capacity at 298.15 K (cal/mol K): 32.804
Atomization energy at 0 K (kcal/mol): -1727.052232615
Atomization energy at 298.15 K (kcal/mol): -1737.551713203
Atomization enthalpy at 298.15 K (kcal/mol): -1747.627625216
Atomization free energy at 298.15 K (kcal/mol): -1605.0870733391