Molecule SMILES: COC1CNC(=O)OC1
Rotational constants A, B, C (GHz): 4.31711, 0.98714, 0.84578
Dipole moment mu (Debye): 4.7738
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1340.3603
Zero-point vibrational energy (Hartree): 0.148571
Internal energy at 0 K (Hartree): -476.255512
Internal energy at 298.15 K (Hartree): -476.246643
Enthalpy at 298.15 K (Hartree): -476.245699
Free energy at 298.15 K (Hartree): -476.289831
Heat capacity at 298.15 K (cal/mol K): 31.599
Atomization energy at 0 K (kcal/mol): -1720.3767918731
Atomization energy at 298.15 K (kcal/mol): -1730.808501489
Atomization enthalpy at 298.15 K (kcal/mol): -1740.884413502
Atomization free energy at 298.15 K (kcal/mol): -1598.52270169