Molecule SMILES: OCC1(COC=O)CN1
Rotational constants A, B, C (GHz): 2.45546, 1.18159, 0.99365
Dipole moment mu (Debye): 4.7569
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1245.6661
Zero-point vibrational energy (Hartree): 0.146635
Internal energy at 0 K (Hartree): -476.20701
Internal energy at 298.15 K (Hartree): -476.197652
Enthalpy at 298.15 K (Hartree): -476.196707
Free energy at 298.15 K (Hartree): -476.242247
Heat capacity at 298.15 K (cal/mol K): 33.184
Atomization energy at 0 K (kcal/mol): -1689.9413503551
Atomization energy at 298.15 K (kcal/mol): -1700.06620807
Atomization enthalpy at 298.15 K (kcal/mol): -1710.1414925741
Atomization free energy at 298.15 K (kcal/mol): -1568.6633134341