Molecule SMILES: OC1(C2CN2)C2COC12
Rotational constants A, B, C (GHz): 4.32363, 1.11918, 1.09639
Dipole moment mu (Debye): 1.7517
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1154.4899
Zero-point vibrational energy (Hartree): 0.147945
Internal energy at 0 K (Hartree): -438.998783
Internal energy at 298.15 K (Hartree): -438.990864
Enthalpy at 298.15 K (Hartree): -438.98992
Free energy at 298.15 K (Hartree): -439.031303
Heat capacity at 298.15 K (cal/mol K): 30.767
Atomization energy at 0 K (kcal/mol): -1695.952886575
Atomization energy at 298.15 K (kcal/mol): -1706.98135725
Atomization enthalpy at 298.15 K (kcal/mol): -1717.057269263
Atomization free energy at 298.15 K (kcal/mol): -1573.225931373