Molecule SMILES: OC1C2COC1C(=N)O2
Rotational constants A, B, C (GHz): 3.05303, 1.54511, 1.50258
Dipole moment mu (Debye): 2.3501
Isotropic polarizability alpha (Bohr^3): 65.16
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 933.2733
Zero-point vibrational energy (Hartree): 0.126638
Internal energy at 0 K (Hartree): -475.024935
Internal energy at 298.15 K (Hartree): -475.018051
Enthalpy at 298.15 K (Hartree): -475.017106
Free energy at 298.15 K (Hartree): -475.056025
Heat capacity at 298.15 K (cal/mol K): 27.638
Atomization energy at 0 K (kcal/mol): -1576.0302690941
Atomization energy at 298.15 K (kcal/mol): -1585.930478587
Atomization enthalpy at 298.15 K (kcal/mol): -1594.819771081
Atomization free energy at 298.15 K (kcal/mol): -1465.520914122