Molecule SMILES: O=C1NCC2OCCC12
Rotational constants A, B, C (GHz): 2.556, 1.82359, 1.28165
Dipole moment mu (Debye): 2.3422
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 997.3425
Zero-point vibrational energy (Hartree): 0.151238
Internal energy at 0 K (Hartree): -439.141778
Internal energy at 298.15 K (Hartree): -439.134378
Enthalpy at 298.15 K (Hartree): -439.133434
Free energy at 298.15 K (Hartree): -439.174124
Heat capacity at 298.15 K (cal/mol K): 28.398
Atomization energy at 0 K (kcal/mol): -1785.68353603
Atomization energy at 298.15 K (kcal/mol): -1797.0376838761
Atomization enthalpy at 298.15 K (kcal/mol): -1807.113595889
Atomization free energy at 298.15 K (kcal/mol): -1662.847394262