Molecule SMILES: OC12COC(C1)C1NC21
Rotational constants A, B, C (GHz): 2.38956, 2.16916, 1.52854
Dipole moment mu (Debye): 2.0859
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 903.826
Zero-point vibrational energy (Hartree): 0.150621
Internal energy at 0 K (Hartree): -439.053252
Internal energy at 298.15 K (Hartree): -439.046497
Enthalpy at 298.15 K (Hartree): -439.045553
Free energy at 298.15 K (Hartree): -439.083846
Heat capacity at 298.15 K (cal/mol K): 28.779
Atomization energy at 0 K (kcal/mol): -1730.1326742961
Atomization energy at 298.15 K (kcal/mol): -1741.891565447
Atomization enthalpy at 298.15 K (kcal/mol): -1751.96747746
Atomization free energy at 298.15 K (kcal/mol): -1606.19713676