Molecule SMILES: O=C1OCC(O1)C1CN1
Rotational constants A, B, C (GHz): 3.55378, 1.20655, 1.02353
Dipole moment mu (Debye): 4.1799
Isotropic polarizability alpha (Bohr^3): 64.46
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1147.3897
Zero-point vibrational energy (Hartree): 0.126094
Internal energy at 0 K (Hartree): -475.040445
Internal energy at 298.15 K (Hartree): -475.032825
Enthalpy at 298.15 K (Hartree): -475.031881
Free energy at 298.15 K (Hartree): -475.073529
Heat capacity at 298.15 K (cal/mol K): 27.629
Atomization energy at 0 K (kcal/mol): -1585.7629336841
Atomization energy at 298.15 K (kcal/mol): -1595.201296553
Atomization enthalpy at 298.15 K (kcal/mol): -1604.091216556
Atomization free energy at 298.15 K (kcal/mol): -1476.5048316581