Molecule SMILES: OCC12CC3C(C1)N3C2
Rotational constants A, B, C (GHz): 3.50946, 1.38155, 1.3311
Dipole moment mu (Debye): 2.8665
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1039.705
Zero-point vibrational energy (Hartree): 0.173973
Internal energy at 0 K (Hartree): -403.140431
Internal energy at 298.15 K (Hartree): -403.133009
Enthalpy at 298.15 K (Hartree): -403.132064
Free energy at 298.15 K (Hartree): -403.172104
Heat capacity at 298.15 K (cal/mol K): 30.256
Atomization energy at 0 K (kcal/mol): -1921.171514256
Atomization energy at 298.15 K (kcal/mol): -1934.2895899011
Atomization enthalpy at 298.15 K (kcal/mol): -1945.550866415
Atomization free energy at 298.15 K (kcal/mol): -1784.7981208311