Molecule SMILES: OC12CN3CC1C23
Rotational constants A, B, C (GHz): 5.5898, 2.87095, 2.46761
Dipole moment mu (Debye): 2.2337
Isotropic polarizability alpha (Bohr^3): 56.31
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 579.2226
Zero-point vibrational energy (Hartree): 0.114563
Internal energy at 0 K (Hartree): -324.485629
Internal energy at 298.15 K (Hartree): -324.480142
Enthalpy at 298.15 K (Hartree): -324.479197
Free energy at 298.15 K (Hartree): -324.514423
Heat capacity at 298.15 K (cal/mol K): 22.186
Atomization energy at 0 K (kcal/mol): -1318.658707762
Atomization energy at 298.15 K (kcal/mol): -1327.65844184
Atomization enthalpy at 298.15 K (kcal/mol): -1335.362997342
Atomization free energy at 298.15 K (kcal/mol): -1225.47487628