Molecule SMILES: OCC1=CC(=N)OCC1
Rotational constants A, B, C (GHz): 2.78127, 1.21381, 0.86919
Dipole moment mu (Debye): 5.0513
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1300.111
Zero-point vibrational energy (Hartree): 0.148446
Internal energy at 0 K (Hartree): -439.103244
Internal energy at 298.15 K (Hartree): -439.09462
Enthalpy at 298.15 K (Hartree): -439.093676
Free energy at 298.15 K (Hartree): -439.136875
Heat capacity at 298.15 K (cal/mol K): 31.828
Atomization energy at 0 K (kcal/mol): -1761.5031042241
Atomization energy at 298.15 K (kcal/mol): -1772.0891810541
Atomization enthalpy at 298.15 K (kcal/mol): -1782.165093067
Atomization free energy at 298.15 K (kcal/mol): -1639.473311521