Molecule SMILES: CCC1OCCN2CC12
Rotational constants A, B, C (GHz): 3.0179, 1.28206, 1.00382
Dipole moment mu (Debye): 0.4866
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1261.979
Zero-point vibrational energy (Hartree): 0.19573
Internal energy at 0 K (Hartree): -404.326159
Internal energy at 298.15 K (Hartree): -404.317501
Enthalpy at 298.15 K (Hartree): -404.316557
Free energy at 298.15 K (Hartree): -404.359499
Heat capacity at 298.15 K (cal/mol K): 33.458
Atomization energy at 0 K (kcal/mol): -2037.3748858941
Atomization energy at 298.15 K (kcal/mol): -2051.494465903
Atomization enthalpy at 298.15 K (kcal/mol): -2063.942361936
Atomization free energy at 298.15 K (kcal/mol): -1888.6765882001