Molecule SMILES: N=C1OCC2OCC2O1
Rotational constants A, B, C (GHz): 3.19131, 1.58993, 1.33432
Dipole moment mu (Debye): 3.1744
Isotropic polarizability alpha (Bohr^3): 65.56
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 963.4376
Zero-point vibrational energy (Hartree): 0.126171
Internal energy at 0 K (Hartree): -475.011255
Internal energy at 298.15 K (Hartree): -475.004183
Enthalpy at 298.15 K (Hartree): -475.003239
Free energy at 298.15 K (Hartree): -475.043216
Heat capacity at 298.15 K (cal/mol K): 26.951
Atomization energy at 0 K (kcal/mol): -1567.4459459741
Atomization energy at 298.15 K (kcal/mol): -1577.2281837751
Atomization enthalpy at 298.15 K (kcal/mol): -1586.118103778
Atomization free energy at 298.15 K (kcal/mol): -1457.483151341