Molecule SMILES: OC1C(O)C11COC=N1
Rotational constants A, B, C (GHz): 3.10951, 1.25143, 1.23861
Dipole moment mu (Debye): 2.2318
Isotropic polarizability alpha (Bohr^3): 65.94
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1063.2165
Zero-point vibrational energy (Hartree): 0.124449
Internal energy at 0 K (Hartree): -475.000685
Internal energy at 298.15 K (Hartree): -474.992667
Enthalpy at 298.15 K (Hartree): -474.991723
Free energy at 298.15 K (Hartree): -475.033317
Heat capacity at 298.15 K (cal/mol K): 30.139
Atomization energy at 0 K (kcal/mol): -1560.8131758441
Atomization energy at 298.15 K (kcal/mol): -1570.001790131
Atomization enthalpy at 298.15 K (kcal/mol): -1578.891710134
Atomization free energy at 298.15 K (kcal/mol): -1451.2714397501