Molecule SMILES: OC1C2COC(=N)C1O2
Rotational constants A, B, C (GHz): 2.40242, 1.74909, 1.6467
Dipole moment mu (Debye): 2.7244
Isotropic polarizability alpha (Bohr^3): 65.26
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 913.1657
Zero-point vibrational energy (Hartree): 0.12599
Internal energy at 0 K (Hartree): -475.005244
Internal energy at 298.15 K (Hartree): -474.998036
Enthalpy at 298.15 K (Hartree): -474.997092
Free energy at 298.15 K (Hartree): -475.036839
Heat capacity at 298.15 K (cal/mol K): 28.189
Atomization energy at 0 K (kcal/mol): -1563.6739893751
Atomization energy at 298.15 K (kcal/mol): -1573.370885952
Atomization enthalpy at 298.15 K (kcal/mol): -1582.2608059551
Atomization free energy at 298.15 K (kcal/mol): -1453.481526448