Molecule SMILES: CC1OC=NC1CCO
Rotational constants A, B, C (GHz): 3.06917, 0.96121, 0.79086
Dipole moment mu (Debye): 1.9621
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1454.3567
Zero-point vibrational energy (Hartree): 0.171045
Internal energy at 0 K (Hartree): -440.297848
Internal energy at 298.15 K (Hartree): -440.288363
Enthalpy at 298.15 K (Hartree): -440.287418
Free energy at 298.15 K (Hartree): -440.333773
Heat capacity at 298.15 K (cal/mol K): 34.002
Atomization energy at 0 K (kcal/mol): -1883.276245746
Atomization energy at 298.15 K (kcal/mol): -1895.099142815
Atomization enthalpy at 298.15 K (kcal/mol): -1906.360419329
Atomization free energy at 298.15 K (kcal/mol): -1749.314996917