Molecule SMILES: OCCC12NC3C1OC23
Rotational constants A, B, C (GHz): 3.87063, 1.01074, 0.91789
Dipole moment mu (Debye): 2.653
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1287.6239
Zero-point vibrational energy (Hartree): 0.14677
Internal energy at 0 K (Hartree): -438.956529
Internal energy at 298.15 K (Hartree): -438.948341
Enthalpy at 298.15 K (Hartree): -438.947397
Free energy at 298.15 K (Hartree): -438.989985
Heat capacity at 298.15 K (cal/mol K): 30.777
Atomization energy at 0 K (kcal/mol): -1669.438121289
Atomization energy at 298.15 K (kcal/mol): -1680.297792043
Atomization enthalpy at 298.15 K (kcal/mol): -1690.373704056
Atomization free energy at 298.15 K (kcal/mol): -1547.298514511