Molecule SMILES: CCN1CC2(O)C(O)C12
Rotational constants A, B, C (GHz): 2.83159, 1.1987, 0.99691
Dipole moment mu (Debye): 1.7823
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.1972
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1264.5478
Zero-point vibrational energy (Hartree): 0.169022
Internal energy at 0 K (Hartree): -440.222519
Internal energy at 298.15 K (Hartree): -440.21303
Enthalpy at 298.15 K (Hartree): -440.212086
Free energy at 298.15 K (Hartree): -440.256452
Heat capacity at 298.15 K (cal/mol K): 35.789
Atomization energy at 0 K (kcal/mol): -1836.006620285
Atomization energy at 298.15 K (kcal/mol): -1847.827007318
Atomization enthalpy at 298.15 K (kcal/mol): -1859.088911341
Atomization free energy at 298.15 K (kcal/mol): -1700.795373528