Molecule SMILES: CC1OCCCN2CC12
Rotational constants A, B, C (GHz): 2.10128, 1.85752, 1.26363
Dipole moment mu (Debye): 1.6508
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1096.2025
Zero-point vibrational energy (Hartree): 0.196298
Internal energy at 0 K (Hartree): -404.316597
Internal energy at 298.15 K (Hartree): -404.308386
Enthalpy at 298.15 K (Hartree): -404.307442
Free energy at 298.15 K (Hartree): -404.348703
Heat capacity at 298.15 K (cal/mol K): 33.322
Atomization energy at 0 K (kcal/mol): -2031.3746448361
Atomization energy at 298.15 K (kcal/mol): -2045.774721368
Atomization enthalpy at 298.15 K (kcal/mol): -2058.222617401
Atomization free energy at 298.15 K (kcal/mol): -1881.902001036