Molecule SMILES: OC12CCN3CC1C23
Rotational constants A, B, C (GHz): 3.63574, 2.38342, 1.84525
Dipole moment mu (Debye): 2.0846
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 758.7435
Zero-point vibrational energy (Hartree): 0.144414
Internal energy at 0 K (Hartree): -363.811931
Internal energy at 298.15 K (Hartree): -363.80562
Enthalpy at 298.15 K (Hartree): -363.804676
Free energy at 298.15 K (Hartree): -363.841842
Heat capacity at 298.15 K (cal/mol K): 26.174
Atomization energy at 0 K (kcal/mol): -1619.2254786181
Atomization energy at 298.15 K (kcal/mol): -1630.374431021
Atomization enthalpy at 298.15 K (kcal/mol): -1639.857974538
Atomization free energy at 298.15 K (kcal/mol): -1504.244494512