Molecule SMILES: c1coc2c1NCCO2
Rotational constants A, B, C (GHz): 3.50644, 1.64782, 1.16083
Dipole moment mu (Debye): 2.3614
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.1817
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1006.0576
Zero-point vibrational energy (Hartree): 0.127944
Internal energy at 0 K (Hartree): -437.898996
Internal energy at 298.15 K (Hartree): -437.892292
Enthalpy at 298.15 K (Hartree): -437.891348
Free energy at 298.15 K (Hartree): -437.930001
Heat capacity at 298.15 K (cal/mol K): 26.948
Atomization energy at 0 K (kcal/mol): -1633.6782659061
Atomization energy at 298.15 K (kcal/mol): -1643.692054528
Atomization enthalpy at 298.15 K (kcal/mol): -1652.581974531
Atomization free energy at 298.15 K (kcal/mol): -1523.371596341