Molecule SMILES: O=C1NCC2OCOC12
Rotational constants A, B, C (GHz): 2.64907, 1.86929, 1.30387
Dipole moment mu (Debye): 3.7064
Isotropic polarizability alpha (Bohr^3): 63.88
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 951.4857
Zero-point vibrational energy (Hartree): 0.127262
Internal energy at 0 K (Hartree): -475.058977
Internal energy at 298.15 K (Hartree): -475.051789
Enthalpy at 298.15 K (Hartree): -475.050845
Free energy at 298.15 K (Hartree): -475.091348
Heat capacity at 298.15 K (cal/mol K): 26.802
Atomization energy at 0 K (kcal/mol): -1597.3919304721
Atomization energy at 298.15 K (kcal/mol): -1607.101377229
Atomization enthalpy at 298.15 K (kcal/mol): -1615.991297232
Atomization free energy at 298.15 K (kcal/mol): -1487.686414529