Molecule SMILES: CC1OC(CO)C(=N)O1
Rotational constants A, B, C (GHz): 2.27284, 1.40378, 0.93018
Dipole moment mu (Debye): 3.2131
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1252.8493
Zero-point vibrational energy (Hartree): 0.147154
Internal energy at 0 K (Hartree): -476.240476
Internal energy at 298.15 K (Hartree): -476.231539
Enthalpy at 298.15 K (Hartree): -476.230595
Free energy at 298.15 K (Hartree): -476.274631
Heat capacity at 298.15 K (cal/mol K): 32.652
Atomization energy at 0 K (kcal/mol): -1710.9415665491
Atomization energy at 298.15 K (kcal/mol): -1721.330605553
Atomization enthalpy at 298.15 K (kcal/mol): -1731.406517566
Atomization free energy at 298.15 K (kcal/mol): -1588.9845648901