Molecule SMILES: COC1C2COC(=N)C12
Rotational constants A, B, C (GHz): 2.31926, 1.68398, 1.31747
Dipole moment mu (Debye): 2.6106
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1042.0432
Zero-point vibrational energy (Hartree): 0.148672
Internal energy at 0 K (Hartree): -439.077353
Internal energy at 298.15 K (Hartree): -439.069221
Enthalpy at 298.15 K (Hartree): -439.068276
Free energy at 298.15 K (Hartree): -439.110289
Heat capacity at 298.15 K (cal/mol K): 30.365
Atomization energy at 0 K (kcal/mol): -1745.2562687051
Atomization energy at 298.15 K (kcal/mol): -1756.151079963
Atomization enthalpy at 298.15 K (kcal/mol): -1766.226364467
Atomization free energy at 298.15 K (kcal/mol): -1622.790357247