Molecule SMILES: CN1CC(O)C11COC1
Rotational constants A, B, C (GHz): 2.0625, 1.69657, 1.14782
Dipole moment mu (Debye): 2.5336
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1133.9469
Zero-point vibrational energy (Hartree): 0.170088
Internal energy at 0 K (Hartree): -440.227348
Internal energy at 298.15 K (Hartree): -440.218354
Enthalpy at 298.15 K (Hartree): -440.21741
Free energy at 298.15 K (Hartree): -440.261149
Heat capacity at 298.15 K (cal/mol K): 33.533
Atomization energy at 0 K (kcal/mol): -1839.0368612461
Atomization energy at 298.15 K (kcal/mol): -1851.167865234
Atomization enthalpy at 298.15 K (kcal/mol): -1862.429769257
Atomization free energy at 298.15 K (kcal/mol): -1703.742783301