Molecule SMILES: CCN1C2C3OCC1C23
Rotational constants A, B, C (GHz): 3.08594, 1.45949, 1.34729
Dipole moment mu (Debye): 0.8622
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.1942
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1059.3383
Zero-point vibrational energy (Hartree): 0.172356
Internal energy at 0 K (Hartree): -403.09498
Internal energy at 298.15 K (Hartree): -403.087355
Enthalpy at 298.15 K (Hartree): -403.086411
Free energy at 298.15 K (Hartree): -403.127084
Heat capacity at 298.15 K (cal/mol K): 30.394
Atomization energy at 0 K (kcal/mol): -1892.650602697
Atomization energy at 298.15 K (kcal/mol): -1905.641294015
Atomization enthalpy at 298.15 K (kcal/mol): -1916.903198038
Atomization free energy at 298.15 K (kcal/mol): -1756.547665651