Molecule SMILES: COC1COC(=O)C1N
Rotational constants A, B, C (GHz): 2.63732, 1.40857, 1.05289
Dipole moment mu (Debye): 3.9111
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1156.4721
Zero-point vibrational energy (Hartree): 0.148211
Internal energy at 0 K (Hartree): -476.244703
Internal energy at 298.15 K (Hartree): -476.235776
Enthalpy at 298.15 K (Hartree): -476.234832
Free energy at 298.15 K (Hartree): -476.278639
Heat capacity at 298.15 K (cal/mol K): 32.314
Atomization energy at 0 K (kcal/mol): -1713.5940470921
Atomization energy at 298.15 K (kcal/mol): -1723.989361186
Atomization enthalpy at 298.15 K (kcal/mol): -1734.065273199
Atomization free energy at 298.15 K (kcal/mol): -1591.499620962