Molecule SMILES: CCN1CC23CC(O2)C13
Rotational constants A, B, C (GHz): 4.65849, 1.07639, 1.04243
Dipole moment mu (Debye): 2.4236
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1243.3745
Zero-point vibrational energy (Hartree): 0.169635
Internal energy at 0 K (Hartree): -402.99377
Internal energy at 298.15 K (Hartree): -402.985738
Enthalpy at 298.15 K (Hartree): -402.984794
Free energy at 298.15 K (Hartree): -403.026293
Heat capacity at 298.15 K (cal/mol K): 31.8
Atomization energy at 0 K (kcal/mol): -1829.140416807
Atomization energy at 298.15 K (kcal/mol): -1841.8757119621
Atomization enthalpy at 298.15 K (kcal/mol): -1853.137615985
Atomization free energy at 298.15 K (kcal/mol): -1693.300406032