Molecule SMILES: OCC12CN1C1CC21
Rotational constants A, B, C (GHz): 3.95619, 1.84238, 1.58672
Dipole moment mu (Debye): 1.717
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 852.6699
Zero-point vibrational energy (Hartree): 0.142572
Internal energy at 0 K (Hartree): -363.766442
Internal energy at 298.15 K (Hartree): -363.75939
Enthalpy at 298.15 K (Hartree): -363.758446
Free energy at 298.15 K (Hartree): -363.797604
Heat capacity at 298.15 K (cal/mol K): 27.872
Atomization energy at 0 K (kcal/mol): -1590.680721717
Atomization energy at 298.15 K (kcal/mol): -1601.3646899511
Atomization enthalpy at 298.15 K (kcal/mol): -1610.848233468
Atomization free energy at 298.15 K (kcal/mol): -1476.48475137