Molecule SMILES: C1N2CC11OCCCC21
Rotational constants A, B, C (GHz): 3.03835, 1.70619, 1.3707
Dipole moment mu (Debye): 1.7989
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 996.1404
Zero-point vibrational energy (Hartree): 0.174664
Internal energy at 0 K (Hartree): -403.070003
Internal energy at 298.15 K (Hartree): -403.063233
Enthalpy at 298.15 K (Hartree): -403.062289
Free energy at 298.15 K (Hartree): -403.100774
Heat capacity at 298.15 K (cal/mol K): 28.897
Atomization energy at 0 K (kcal/mol): -1876.977310404
Atomization energy at 298.15 K (kcal/mol): -1890.5045219171
Atomization enthalpy at 298.15 K (kcal/mol): -1901.76642594
Atomization free energy at 298.15 K (kcal/mol): -1740.037903861