Molecule SMILES: OC1(COC1)C1CN1
Rotational constants A, B, C (GHz): 4.06682, 1.50807, 1.44845
Dipole moment mu (Debye): 2.1738
Isotropic polarizability alpha (Bohr^3): 63.82
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 925.8513
Zero-point vibrational energy (Hartree): 0.142151
Internal energy at 0 K (Hartree): -400.93915
Internal energy at 298.15 K (Hartree): -400.931363
Enthalpy at 298.15 K (Hartree): -400.930419
Free energy at 298.15 K (Hartree): -400.971542
Heat capacity at 298.15 K (cal/mol K): 28.771
Atomization energy at 0 K (kcal/mol): -1562.380693326
Atomization energy at 298.15 K (kcal/mol): -1572.602814936
Atomization enthalpy at 298.15 K (kcal/mol): -1582.086358453
Atomization free energy at 298.15 K (kcal/mol): -1448.700535377