Molecule SMILES: OC12CC3C4CN3C1C24
Rotational constants A, B, C (GHz): 3.75222, 1.72038, 1.56881
Dipole moment mu (Debye): 2.6377
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 891.1973
Zero-point vibrational energy (Hartree): 0.150865
Internal energy at 0 K (Hartree): -401.902234
Internal energy at 298.15 K (Hartree): -401.895992
Enthalpy at 298.15 K (Hartree): -401.895048
Free energy at 298.15 K (Hartree): -401.93231
Heat capacity at 298.15 K (cal/mol K): 27.308
Atomization energy at 0 K (kcal/mol): -1772.0433728971
Atomization energy at 298.15 K (kcal/mol): -1784.124803674
Atomization enthalpy at 298.15 K (kcal/mol): -1794.200715687
Atomization free energy at 298.15 K (kcal/mol): -1648.038809371