Molecule SMILES: OC12CN3C4C(C1)C4C23
Rotational constants A, B, C (GHz): 3.12866, 1.92523, 1.65436
Dipole moment mu (Debye): 2.2862
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 869.8807
Zero-point vibrational energy (Hartree): 0.14991
Internal energy at 0 K (Hartree): -401.886737
Internal energy at 298.15 K (Hartree): -401.880196
Enthalpy at 298.15 K (Hartree): -401.879252
Free energy at 298.15 K (Hartree): -401.917134
Heat capacity at 298.15 K (cal/mol K): 27.94
Atomization energy at 0 K (kcal/mol): -1762.318865924
Atomization energy at 298.15 K (kcal/mol): -1774.2126715101
Atomization enthalpy at 298.15 K (kcal/mol): -1784.288583523
Atomization free energy at 298.15 K (kcal/mol): -1638.515732787