Molecule SMILES: OCC1CCCOC1=N
Rotational constants A, B, C (GHz): 2.82806, 1.30304, 0.9437
Dipole moment mu (Debye): 4.425
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1248.0744
Zero-point vibrational energy (Hartree): 0.1733
Internal energy at 0 K (Hartree): -440.308276
Internal energy at 298.15 K (Hartree): -440.299861
Enthalpy at 298.15 K (Hartree): -440.298917
Free energy at 298.15 K (Hartree): -440.34159
Heat capacity at 298.15 K (cal/mol K): 32.277
Atomization energy at 0 K (kcal/mol): -1889.8199095981
Atomization energy at 298.15 K (kcal/mol): -1902.3142412971
Atomization enthalpy at 298.15 K (kcal/mol): -1913.57614532
Atomization free energy at 298.15 K (kcal/mol): -1754.2202347701