Molecule SMILES: OC12CC34CCN(C13)C24
Rotational constants A, B, C (GHz): 3.83514, 1.65477, 1.36293
Dipole moment mu (Debye): 1.1916
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 952.1214
Zero-point vibrational energy (Hartree): 0.1494
Internal energy at 0 K (Hartree): -401.841644
Internal energy at 298.15 K (Hartree): -401.834945
Enthalpy at 298.15 K (Hartree): -401.834001
Free energy at 298.15 K (Hartree): -401.872181
Heat capacity at 298.15 K (cal/mol K): 28.397
Atomization energy at 0 K (kcal/mol): -1734.022602587
Atomization energy at 298.15 K (kcal/mol): -1745.8172617511
Atomization enthalpy at 298.15 K (kcal/mol): -1755.893173764
Atomization free energy at 298.15 K (kcal/mol): -1610.30732071