Molecule SMILES: CC1OCC1OC=N
Rotational constants A, B, C (GHz): 4.20221, 1.28876, 1.08051
Dipole moment mu (Debye): 3.1547
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1096.641
Zero-point vibrational energy (Hartree): 0.141032
Internal energy at 0 K (Hartree): -400.974748
Internal energy at 298.15 K (Hartree): -400.966331
Enthalpy at 298.15 K (Hartree): -400.965387
Free energy at 298.15 K (Hartree): -401.008942
Heat capacity at 298.15 K (cal/mol K): 29.255
Atomization energy at 0 K (kcal/mol): -1584.718758708
Atomization energy at 298.15 K (kcal/mol): -1594.545549648
Atomization enthalpy at 298.15 K (kcal/mol): -1604.029093165
Atomization free energy at 298.15 K (kcal/mol): -1472.169371977