Molecule SMILES: OC12C=CC34CN(C13)C24
Rotational constants A, B, C (GHz): 3.1587, 2.08216, 1.48171
Dipole moment mu (Debye): 2.7839
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 867.6349
Zero-point vibrational energy (Hartree): 0.124333
Internal energy at 0 K (Hartree): -400.602569
Internal energy at 298.15 K (Hartree): -400.596045
Enthalpy at 298.15 K (Hartree): -400.5951
Free energy at 298.15 K (Hartree): -400.63291
Heat capacity at 298.15 K (cal/mol K): 27.601
Atomization energy at 0 K (kcal/mol): -1584.3435083261
Atomization energy at 298.15 K (kcal/mol): -1594.470876077
Atomization enthalpy at 298.15 K (kcal/mol): -1603.360168571
Atomization free energy at 298.15 K (kcal/mol): -1473.876196457