Molecule SMILES: CC1COCCOC1=N
Rotational constants A, B, C (GHz): 2.35304, 1.59166, 1.04819
Dipole moment mu (Debye): 2.13
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1170.9778
Zero-point vibrational energy (Hartree): 0.172269
Internal energy at 0 K (Hartree): -440.29414
Internal energy at 298.15 K (Hartree): -440.285588
Enthalpy at 298.15 K (Hartree): -440.284644
Free energy at 298.15 K (Hartree): -440.327347
Heat capacity at 298.15 K (cal/mol K): 32.745
Atomization energy at 0 K (kcal/mol): -1880.9494423741
Atomization energy at 298.15 K (kcal/mol): -1893.3578053401
Atomization enthalpy at 298.15 K (kcal/mol): -1904.619709363
Atomization free energy at 298.15 K (kcal/mol): -1745.282624083