Molecule SMILES: OCC1COC(CO)=N1
Rotational constants A, B, C (GHz): 2.57782, 1.14607, 0.8351
Dipole moment mu (Debye): 2.7236
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1351.7233
Zero-point vibrational energy (Hartree): 0.147692
Internal energy at 0 K (Hartree): -476.230528
Internal energy at 298.15 K (Hartree): -476.221323
Enthalpy at 298.15 K (Hartree): -476.220379
Free energy at 298.15 K (Hartree): -476.265403
Heat capacity at 298.15 K (cal/mol K): 32.547
Atomization energy at 0 K (kcal/mol): -1704.6991070171
Atomization energy at 298.15 K (kcal/mol): -1714.919973609
Atomization enthalpy at 298.15 K (kcal/mol): -1724.995885622
Atomization free energy at 298.15 K (kcal/mol): -1583.193911838