Molecule SMILES: CC12CN3C4C(OC14)C23
Rotational constants A, B, C (GHz): 2.72088, 2.31542, 1.68186
Dipole moment mu (Debye): 1.1344
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 855.9256
Zero-point vibrational energy (Hartree): 0.149896
Internal energy at 0 K (Hartree): -401.872034
Internal energy at 298.15 K (Hartree): -401.86568
Enthalpy at 298.15 K (Hartree): -401.864736
Free energy at 298.15 K (Hartree): -401.902342
Heat capacity at 298.15 K (cal/mol K): 26.952
Atomization energy at 0 K (kcal/mol): -1753.092601097
Atomization energy at 298.15 K (kcal/mol): -1765.1037508661
Atomization enthalpy at 298.15 K (kcal/mol): -1775.179662879
Atomization free energy at 298.15 K (kcal/mol): -1629.233619659