Molecule SMILES: OC12C3CC4CN(C13)C24
Rotational constants A, B, C (GHz): 3.21357, 1.80963, 1.59337
Dipole moment mu (Debye): 2.7896
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2038
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 895.7555
Zero-point vibrational energy (Hartree): 0.150307
Internal energy at 0 K (Hartree): -401.881876
Internal energy at 298.15 K (Hartree): -401.875365
Enthalpy at 298.15 K (Hartree): -401.874421
Free energy at 298.15 K (Hartree): -401.912277
Heat capacity at 298.15 K (cal/mol K): 27.728
Atomization energy at 0 K (kcal/mol): -1759.268544675
Atomization energy at 298.15 K (kcal/mol): -1771.181175531
Atomization enthalpy at 298.15 K (kcal/mol): -1781.257087544
Atomization free energy at 298.15 K (kcal/mol): -1635.4679215741