Molecule SMILES: CCOC1(C)CN2CC12
Rotational constants A, B, C (GHz): 2.85933, 1.1515, 0.99109
Dipole moment mu (Debye): 1.694
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1321.4207
Zero-point vibrational energy (Hartree): 0.192701
Internal energy at 0 K (Hartree): -404.298942
Internal energy at 298.15 K (Hartree): -404.289459
Enthalpy at 298.15 K (Hartree): -404.288515
Free energy at 298.15 K (Hartree): -404.333327
Heat capacity at 298.15 K (cal/mol K): 35.872
Atomization energy at 0 K (kcal/mol): -2020.2959734411
Atomization energy at 298.15 K (kcal/mol): -2033.8978585251
Atomization enthalpy at 298.15 K (kcal/mol): -2046.345754558
Atomization free energy at 298.15 K (kcal/mol): -1872.253422652