Molecule SMILES: CN1CC1C1(C)COC1
Rotational constants A, B, C (GHz): 2.75452, 1.20508, 1.12954
Dipole moment mu (Debye): 0.7364
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1222.993
Zero-point vibrational energy (Hartree): 0.193339
Internal energy at 0 K (Hartree): -404.287321
Internal energy at 298.15 K (Hartree): -404.277899
Enthalpy at 298.15 K (Hartree): -404.276955
Free energy at 298.15 K (Hartree): -404.321444
Heat capacity at 298.15 K (cal/mol K): 35.427
Atomization energy at 0 K (kcal/mol): -2013.0036913521
Atomization energy at 298.15 K (kcal/mol): -2026.6438544851
Atomization enthalpy at 298.15 K (kcal/mol): -2039.091750518
Atomization free energy at 298.15 K (kcal/mol): -1864.796733205