Molecule SMILES: OC12CC1C(=N)OCC2
Rotational constants A, B, C (GHz): 2.69651, 1.54895, 1.16081
Dipole moment mu (Debye): 3.8806
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1075.0193
Zero-point vibrational energy (Hartree): 0.148717
Internal energy at 0 K (Hartree): -439.084742
Internal energy at 298.15 K (Hartree): -439.076737
Enthalpy at 298.15 K (Hartree): -439.075792
Free energy at 298.15 K (Hartree): -439.117369
Heat capacity at 298.15 K (cal/mol K): 31.292
Atomization energy at 0 K (kcal/mol): -1749.8929327061
Atomization energy at 298.15 K (kcal/mol): -1760.867437607
Atomization enthalpy at 298.15 K (kcal/mol): -1770.942722111
Atomization free energy at 298.15 K (kcal/mol): -1627.233120967