Molecule SMILES: OCC1CC2OC(=N)C12
Rotational constants A, B, C (GHz): 2.77339, 1.32208, 1.04964
Dipole moment mu (Debye): 1.4052
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1159.9473
Zero-point vibrational energy (Hartree): 0.148007
Internal energy at 0 K (Hartree): -439.060032
Internal energy at 298.15 K (Hartree): -439.051743
Enthalpy at 298.15 K (Hartree): -439.050799
Free energy at 298.15 K (Hartree): -439.093418
Heat capacity at 298.15 K (cal/mol K): 31.033
Atomization energy at 0 K (kcal/mol): -1734.3871853161
Atomization energy at 298.15 K (kcal/mol): -1745.183477661
Atomization enthalpy at 298.15 K (kcal/mol): -1755.259389674
Atomization free energy at 298.15 K (kcal/mol): -1612.203652908