Molecule SMILES: OCC1=CCCOC1=N
Rotational constants A, B, C (GHz): 2.54418, 1.41015, 0.93847
Dipole moment mu (Debye): 1.8645
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1224.288
Zero-point vibrational energy (Hartree): 0.148712
Internal energy at 0 K (Hartree): -439.103906
Internal energy at 298.15 K (Hartree): -439.095329
Enthalpy at 298.15 K (Hartree): -439.094385
Free energy at 298.15 K (Hartree): -439.137326
Heat capacity at 298.15 K (cal/mol K): 31.856
Atomization energy at 0 K (kcal/mol): -1761.9185151821
Atomization energy at 298.15 K (kcal/mol): -1772.534084935
Atomization enthalpy at 298.15 K (kcal/mol): -1782.609996948
Atomization free energy at 298.15 K (kcal/mol): -1639.75631808