Molecule SMILES: OC12CN(C1)CC1OC21
Rotational constants A, B, C (GHz): 2.58918, 2.00332, 1.45936
Dipole moment mu (Debye): 1.7481
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 924.3326
Zero-point vibrational energy (Hartree): 0.149333
Internal energy at 0 K (Hartree): -439.031899
Internal energy at 298.15 K (Hartree): -439.024951
Enthalpy at 298.15 K (Hartree): -439.024007
Free energy at 298.15 K (Hartree): -439.062669
Heat capacity at 298.15 K (cal/mol K): 29.211
Atomization energy at 0 K (kcal/mol): -1716.7334746191
Atomization energy at 298.15 K (kcal/mol): -1728.371256533
Atomization enthalpy at 298.15 K (kcal/mol): -1738.447168546
Atomization free energy at 298.15 K (kcal/mol): -1592.9083786671