Molecule SMILES: OCC12CN3C(C=C1)C23
Rotational constants A, B, C (GHz): 3.43885, 1.47791, 1.27874
Dipole moment mu (Debye): 2.4382
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1016.6772
Zero-point vibrational energy (Hartree): 0.148759
Internal energy at 0 K (Hartree): -401.890155
Internal energy at 298.15 K (Hartree): -401.88272
Enthalpy at 298.15 K (Hartree): -401.881776
Free energy at 298.15 K (Hartree): -401.921919
Heat capacity at 298.15 K (cal/mol K): 29.768
Atomization energy at 0 K (kcal/mol): -1764.463691686
Atomization energy at 298.15 K (kcal/mol): -1775.7965042261
Atomization enthalpy at 298.15 K (kcal/mol): -1785.872416239
Atomization free energy at 298.15 K (kcal/mol): -1641.5183633521