Molecule SMILES: CC1(C)OCCN2CC12
Rotational constants A, B, C (GHz): 2.40318, 1.66348, 1.32553
Dipole moment mu (Debye): 0.5201
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1089.3376
Zero-point vibrational energy (Hartree): 0.194664
Internal energy at 0 K (Hartree): -404.326985
Internal energy at 298.15 K (Hartree): -404.318256
Enthalpy at 298.15 K (Hartree): -404.317312
Free energy at 298.15 K (Hartree): -404.359806
Heat capacity at 298.15 K (cal/mol K): 34.761
Atomization energy at 0 K (kcal/mol): -2037.893208328
Atomization energy at 298.15 K (kcal/mol): -2051.9682351981
Atomization enthalpy at 298.15 K (kcal/mol): -2064.416131231
Atomization free energy at 298.15 K (kcal/mol): -1888.869233463