Molecule SMILES: OC1C2OCC1C(=N)O2
Rotational constants A, B, C (GHz): 3.09252, 1.54421, 1.48455
Dipole moment mu (Debye): 1.5656
Isotropic polarizability alpha (Bohr^3): 64.53
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 934.1584
Zero-point vibrational energy (Hartree): 0.126836
Internal energy at 0 K (Hartree): -475.034971
Internal energy at 298.15 K (Hartree): -475.028109
Enthalpy at 298.15 K (Hartree): -475.027165
Free energy at 298.15 K (Hartree): -475.066058
Heat capacity at 298.15 K (cal/mol K): 27.568
Atomization energy at 0 K (kcal/mol): -1582.3279494181
Atomization energy at 298.15 K (kcal/mol): -1592.241964109
Atomization enthalpy at 298.15 K (kcal/mol): -1601.1318841121
Atomization free energy at 298.15 K (kcal/mol): -1471.8167119191