Molecule SMILES: CC1OC2C1OC2=N
Rotational constants A, B, C (GHz): 4.0395, 1.80816, 1.66289
Dipole moment mu (Debye): 3.0683
Isotropic polarizability alpha (Bohr^3): 62.38
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 824.8696
Zero-point vibrational energy (Hartree): 0.119021
Internal energy at 0 K (Hartree): -399.769577
Internal energy at 298.15 K (Hartree): -399.762727
Enthalpy at 298.15 K (Hartree): -399.761783
Free energy at 298.15 K (Hartree): -399.800659
Heat capacity at 298.15 K (cal/mol K): 25.805
Atomization energy at 0 K (kcal/mol): -1456.3147295831
Atomization energy at 298.15 K (kcal/mol): -1465.347721638
Atomization enthalpy at 298.15 K (kcal/mol): -1473.645273145
Atomization free energy at 298.15 K (kcal/mol): -1355.183496616