Molecule SMILES: CN1CC2OCC1CO2
Rotational constants A, B, C (GHz): 2.62472, 1.64246, 1.63552
Dipole moment mu (Debye): 2.125
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 973.9552
Zero-point vibrational energy (Hartree): 0.173794
Internal energy at 0 K (Hartree): -440.275172
Internal energy at 298.15 K (Hartree): -440.267577
Enthalpy at 298.15 K (Hartree): -440.266633
Free energy at 298.15 K (Hartree): -440.307158
Heat capacity at 298.15 K (cal/mol K): 30.019
Atomization energy at 0 K (kcal/mol): -1869.046851662
Atomization energy at 298.15 K (kcal/mol): -1882.055740741
Atomization enthalpy at 298.15 K (kcal/mol): -1893.317644764
Atomization free energy at 298.15 K (kcal/mol): -1732.613844882