Molecule SMILES: CN1CC(O)C2OCC12
Rotational constants A, B, C (GHz): 2.27386, 1.76073, 1.17527
Dipole moment mu (Debye): 3.0086
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1095.0655
Zero-point vibrational energy (Hartree): 0.171761
Internal energy at 0 K (Hartree): -440.248065
Internal energy at 298.15 K (Hartree): -440.239578
Enthalpy at 298.15 K (Hartree): -440.238634
Free energy at 298.15 K (Hartree): -440.281027
Heat capacity at 298.15 K (cal/mol K): 32.393
Atomization energy at 0 K (kcal/mol): -1852.036965199
Atomization energy at 298.15 K (kcal/mol): -1864.48611625
Atomization enthalpy at 298.15 K (kcal/mol): -1875.748020273
Atomization free energy at 298.15 K (kcal/mol): -1716.216407203