Molecule SMILES: OC1CNC(=O)COC1
Rotational constants A, B, C (GHz): 3.09224, 1.22888, 0.93288
Dipole moment mu (Debye): 3.6532
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1216.6585
Zero-point vibrational energy (Hartree): 0.14895
Internal energy at 0 K (Hartree): -476.242653
Internal energy at 298.15 K (Hartree): -476.234156
Enthalpy at 298.15 K (Hartree): -476.233211
Free energy at 298.15 K (Hartree): -476.275856
Heat capacity at 298.15 K (cal/mol K): 32.018
Atomization energy at 0 K (kcal/mol): -1712.3076536421
Atomization energy at 298.15 K (kcal/mol): -1722.972796606
Atomization enthalpy at 298.15 K (kcal/mol): -1733.04808111
Atomization free energy at 298.15 K (kcal/mol): -1589.753263415