Molecule SMILES: OC1CC2(O)CN3C1C23
Rotational constants A, B, C (GHz): 2.85281, 1.67617, 1.41282
Dipole moment mu (Debye): 3.4747
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 961.5959
Zero-point vibrational energy (Hartree): 0.148462
Internal energy at 0 K (Hartree): -439.034431
Internal energy at 298.15 K (Hartree): -439.026825
Enthalpy at 298.15 K (Hartree): -439.025881
Free energy at 298.15 K (Hartree): -439.065968
Heat capacity at 298.15 K (cal/mol K): 30.812
Atomization energy at 0 K (kcal/mol): -1718.3223274071
Atomization energy at 298.15 K (kcal/mol): -1729.547208399
Atomization enthalpy at 298.15 K (kcal/mol): -1739.623120412
Atomization free energy at 298.15 K (kcal/mol): -1594.978530858