Molecule SMILES: CN1CC2OCOCC12
Rotational constants A, B, C (GHz): 3.00745, 1.48103, 1.14299
Dipole moment mu (Debye): 2.3241
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1118.5685
Zero-point vibrational energy (Hartree): 0.172406
Internal energy at 0 K (Hartree): -440.254372
Internal energy at 298.15 K (Hartree): -440.246421
Enthalpy at 298.15 K (Hartree): -440.245477
Free energy at 298.15 K (Hartree): -440.286772
Heat capacity at 298.15 K (cal/mol K): 30.716
Atomization energy at 0 K (kcal/mol): -1855.994664462
Atomization energy at 298.15 K (kcal/mol): -1868.780160337
Atomization enthalpy at 298.15 K (kcal/mol): -1880.04206436
Atomization free energy at 298.15 K (kcal/mol): -1719.821446408