Molecule SMILES: OC1CCOC(=N)C1=O
Rotational constants A, B, C (GHz): 2.35617, 1.7314, 1.04184
Dipole moment mu (Debye): 3.9191
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0729
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1089.7724
Zero-point vibrational energy (Hartree): 0.124655
Internal energy at 0 K (Hartree): -475.043366
Internal energy at 298.15 K (Hartree): -475.035348
Enthalpy at 298.15 K (Hartree): -475.034404
Free energy at 298.15 K (Hartree): -475.076357
Heat capacity at 298.15 K (cal/mol K): 29.964
Atomization energy at 0 K (kcal/mol): -1587.5958874731
Atomization energy at 298.15 K (kcal/mol): -1596.78450176
Atomization enthalpy at 298.15 K (kcal/mol): -1605.674421763
Atomization free energy at 298.15 K (kcal/mol): -1478.27942711