Molecule SMILES: CC1CCOC(=N)OC1
Rotational constants A, B, C (GHz): 2.88215, 1.34783, 1.03078
Dipole moment mu (Debye): 4.1228
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1202.068
Zero-point vibrational energy (Hartree): 0.171831
Internal energy at 0 K (Hartree): -440.292733
Internal energy at 298.15 K (Hartree): -440.283917
Enthalpy at 298.15 K (Hartree): -440.282972
Free energy at 298.15 K (Hartree): -440.326571
Heat capacity at 298.15 K (cal/mol K): 32.866
Atomization energy at 0 K (kcal/mol): -1880.0665372111
Atomization energy at 298.15 K (kcal/mol): -1892.309237801
Atomization enthalpy at 298.15 K (kcal/mol): -1903.570514315
Atomization free energy at 298.15 K (kcal/mol): -1744.795677099