Molecule SMILES: COC(=N)OC(C)CO
Rotational constants A, B, C (GHz): 2.30745, 1.25353, 1.01774
Dipole moment mu (Debye): 0.8591
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1273.0814
Zero-point vibrational energy (Hartree): 0.168988
Internal energy at 0 K (Hartree): -477.424477
Internal energy at 298.15 K (Hartree): -477.414069
Enthalpy at 298.15 K (Hartree): -477.413125
Free energy at 298.15 K (Hartree): -477.460498
Heat capacity at 298.15 K (cal/mol K): 36.921
Atomization energy at 0 K (kcal/mol): -1826.0612301441
Atomization energy at 298.15 K (kcal/mol): -1837.304308897
Atomization enthalpy at 298.15 K (kcal/mol): -1848.56621292
Atomization free energy at 298.15 K (kcal/mol): -1691.904198507