Molecule SMILES: C1CN(C12COC2)C=O
Rotational constants A, B, C (GHz): 2.85446, 1.26323, 1.01767
Dipole moment mu (Debye): 3.3587
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1187.0718
Zero-point vibrational energy (Hartree): 0.147597
Internal energy at 0 K (Hartree): -439.068686
Internal energy at 298.15 K (Hartree): -439.060191
Enthalpy at 298.15 K (Hartree): -439.059247
Free energy at 298.15 K (Hartree): -439.103146
Heat capacity at 298.15 K (cal/mol K): 30.182
Atomization energy at 0 K (kcal/mol): -1739.8176482021
Atomization energy at 298.15 K (kcal/mol): -1750.484673693
Atomization enthalpy at 298.15 K (kcal/mol): -1760.560585706
Atomization free energy at 298.15 K (kcal/mol): -1618.30806046