Molecule SMILES: OCC12C3C4NC1C4N23
Rotational constants A, B, C (GHz): 3.75488, 1.44952, 1.35295
Dipole moment mu (Debye): 2.1144
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 979.2623
Zero-point vibrational energy (Hartree): 0.137975
Internal energy at 0 K (Hartree): -417.893786
Internal energy at 298.15 K (Hartree): -417.88691
Enthalpy at 298.15 K (Hartree): -417.885966
Free energy at 298.15 K (Hartree): -417.925299
Heat capacity at 298.15 K (cal/mol K): 27.519
Atomization energy at 0 K (kcal/mol): -1618.138005521
Atomization energy at 298.15 K (kcal/mol): -1628.9324153391
Atomization enthalpy at 298.15 K (kcal/mol): -1638.415331347
Atomization free energy at 298.15 K (kcal/mol): -1501.4125463951