Molecule SMILES: C1CN(C1=O)C2COC2
Rotational constants A, B, C (GHz): 3.4134, 1.15106, 0.99328
Dipole moment mu (Debye): 4.5221
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1221.1229
Zero-point vibrational energy (Hartree): 0.148276
Internal energy at 0 K (Hartree): -439.077366
Internal energy at 298.15 K (Hartree): -439.068968
Enthalpy at 298.15 K (Hartree): -439.068023
Free energy at 298.15 K (Hartree): -439.112322
Heat capacity at 298.15 K (cal/mol K): 29.809
Atomization energy at 0 K (kcal/mol): -1745.264426322
Atomization energy at 298.15 K (kcal/mol): -1755.9923201861
Atomization enthalpy at 298.15 K (kcal/mol): -1766.06760469
Atomization free energy at 298.15 K (kcal/mol): -1624.066083044