Molecule SMILES: C1N2C3C4=CCC13C24
Rotational constants A, B, C (GHz): 3.65198, 2.79108, 2.08318
Dipole moment mu (Debye): 1.9278
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.1927
LUMO energy (Hartree): -0.0475
HOMO-LUMO gap (Hartree): 0.1451
Electronic spatial extent r2 (Bohr^2): 682.0696
Zero-point vibrational energy (Hartree): 0.118677
Internal energy at 0 K (Hartree): -325.361867
Internal energy at 298.15 K (Hartree): -325.355627
Enthalpy at 298.15 K (Hartree): -325.354682
Free energy at 298.15 K (Hartree): -325.391543
Heat capacity at 298.15 K (cal/mol K): 25.595
Atomization energy at 0 K (kcal/mol): -1473.824740719
Atomization energy at 298.15 K (kcal/mol): -1483.2417682821
Atomization enthalpy at 298.15 K (kcal/mol): -1491.53869228
Atomization free energy at 298.15 K (kcal/mol): -1372.323277442