Molecule SMILES: OC1C2OCC2OC1=N
Rotational constants A, B, C (GHz): 2.66475, 1.77836, 1.29694
Dipole moment mu (Debye): 3.3532
Isotropic polarizability alpha (Bohr^3): 65.23
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 970.4006
Zero-point vibrational energy (Hartree): 0.125418
Internal energy at 0 K (Hartree): -475.00978
Internal energy at 298.15 K (Hartree): -475.00237
Enthalpy at 298.15 K (Hartree): -475.001426
Free energy at 298.15 K (Hartree): -475.041841
Heat capacity at 298.15 K (cal/mol K): 28.242
Atomization energy at 0 K (kcal/mol): -1566.5203701991
Atomization energy at 298.15 K (kcal/mol): -1576.090509958
Atomization enthalpy at 298.15 K (kcal/mol): -1584.980429961
Atomization free energy at 298.15 K (kcal/mol): -1456.620326466