Molecule SMILES: OCC1CCCOC=N1
Rotational constants A, B, C (GHz): 3.10629, 1.14323, 0.87857
Dipole moment mu (Debye): 3.5881
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1318.4129
Zero-point vibrational energy (Hartree): 0.172708
Internal energy at 0 K (Hartree): -440.290702
Internal energy at 298.15 K (Hartree): -440.28211
Enthalpy at 298.15 K (Hartree): -440.281165
Free energy at 298.15 K (Hartree): -440.324346
Heat capacity at 298.15 K (cal/mol K): 32.443
Atomization energy at 0 K (kcal/mol): -1878.7920664321
Atomization energy at 298.15 K (kcal/mol): -1891.175329038
Atomization enthalpy at 298.15 K (kcal/mol): -1902.436605552
Atomization free energy at 298.15 K (kcal/mol): -1743.3994695741