Molecule SMILES: CC1COCCN2CC12
Rotational constants A, B, C (GHz): 2.11207, 1.84584, 1.25984
Dipole moment mu (Debye): 0.9035
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1095.828
Zero-point vibrational energy (Hartree): 0.196224
Internal energy at 0 K (Hartree): -404.317674
Internal energy at 298.15 K (Hartree): -404.309389
Enthalpy at 298.15 K (Hartree): -404.308445
Free energy at 298.15 K (Hartree): -404.349958
Heat capacity at 298.15 K (cal/mol K): 33.215
Atomization energy at 0 K (kcal/mol): -2032.0504720291
Atomization energy at 298.15 K (kcal/mol): -2046.404112895
Atomization enthalpy at 298.15 K (kcal/mol): -2058.852008928
Atomization free energy at 298.15 K (kcal/mol): -1882.6895248311