Molecule SMILES: CN=C1OC2C3OC1C23
Rotational constants A, B, C (GHz): 4.27408, 1.36752, 1.22224
Dipole moment mu (Debye): 2.9862
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1032.7519
Zero-point vibrational energy (Hartree): 0.124877
Internal energy at 0 K (Hartree): -437.835344
Internal energy at 298.15 K (Hartree): -437.828191
Enthalpy at 298.15 K (Hartree): -437.827247
Free energy at 298.15 K (Hartree): -437.867364
Heat capacity at 298.15 K (cal/mol K): 27.315
Atomization energy at 0 K (kcal/mol): -1593.7360630381
Atomization energy at 298.15 K (kcal/mol): -1603.468100119
Atomization enthalpy at 298.15 K (kcal/mol): -1612.358020122
Atomization free energy at 298.15 K (kcal/mol): -1484.066315108