Molecule SMILES: CC1CCOCC2CN12
Rotational constants A, B, C (GHz): 2.12224, 1.82697, 1.2495
Dipole moment mu (Debye): 1.5964
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1100.0889
Zero-point vibrational energy (Hartree): 0.196447
Internal energy at 0 K (Hartree): -404.315828
Internal energy at 298.15 K (Hartree): -404.307672
Enthalpy at 298.15 K (Hartree): -404.306728
Free energy at 298.15 K (Hartree): -404.347877
Heat capacity at 298.15 K (cal/mol K): 33.212
Atomization energy at 0 K (kcal/mol): -2030.8920904151
Atomization energy at 298.15 K (kcal/mol): -2045.3266799421
Atomization enthalpy at 298.15 K (kcal/mol): -2057.774575975
Atomization free energy at 298.15 K (kcal/mol): -1881.383678602