Molecule SMILES: C1CC11C2C=CC3C2N13
Rotational constants A, B, C (GHz): 3.34337, 1.74994, 1.55212
Dipole moment mu (Debye): 1.4145
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 918.0981
Zero-point vibrational energy (Hartree): 0.149361
Internal energy at 0 K (Hartree): -364.745298
Internal energy at 298.15 K (Hartree): -364.73868
Enthalpy at 298.15 K (Hartree): -364.737736
Free energy at 298.15 K (Hartree): -364.775866
Heat capacity at 298.15 K (cal/mol K): 28.127
Atomization energy at 0 K (kcal/mol): -1810.2404732361
Atomization energy at 298.15 K (kcal/mol): -1822.0865881381
Atomization enthalpy at 298.15 K (kcal/mol): -1832.162500151
Atomization free energy at 298.15 K (kcal/mol): -1686.8006678101