Molecule SMILES: CC1COC(CCO)=N1
Rotational constants A, B, C (GHz): 3.83018, 0.82732, 0.71393
Dipole moment mu (Debye): 1.2715
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1604.1348
Zero-point vibrational energy (Hartree): 0.170492
Internal energy at 0 K (Hartree): -440.307242
Internal energy at 298.15 K (Hartree): -440.297476
Enthalpy at 298.15 K (Hartree): -440.296532
Free energy at 298.15 K (Hartree): -440.343177
Heat capacity at 298.15 K (cal/mol K): 34.372
Atomization energy at 0 K (kcal/mol): -1889.1710652921
Atomization energy at 298.15 K (kcal/mol): -1900.8176323321
Atomization enthalpy at 298.15 K (kcal/mol): -1912.079536355
Atomization free energy at 298.15 K (kcal/mol): -1755.2160915531