Molecule SMILES: CC1OCC23CN(C2)C13
Rotational constants A, B, C (GHz): 2.88442, 1.7009, 1.34764
Dipole moment mu (Debye): 1.2471
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1015.9817
Zero-point vibrational energy (Hartree): 0.173064
Internal energy at 0 K (Hartree): -403.038551
Internal energy at 298.15 K (Hartree): -403.031163
Enthalpy at 298.15 K (Hartree): -403.030219
Free energy at 298.15 K (Hartree): -403.070027
Heat capacity at 298.15 K (cal/mol K): 30.211
Atomization energy at 0 K (kcal/mol): -1857.2408973361
Atomization energy at 298.15 K (kcal/mol): -1870.380308287
Atomization enthalpy at 298.15 K (kcal/mol): -1881.64221231
Atomization free energy at 298.15 K (kcal/mol): -1720.743884638