Molecule SMILES: C1CC11N2C3CC=C1C23
Rotational constants A, B, C (GHz): 3.72762, 1.60288, 1.40298
Dipole moment mu (Debye): 0.9191
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.1693
Electronic spatial extent r2 (Bohr^2): 967.3416
Zero-point vibrational energy (Hartree): 0.147947
Internal energy at 0 K (Hartree): -364.669212
Internal energy at 298.15 K (Hartree): -364.662313
Enthalpy at 298.15 K (Hartree): -364.661368
Free energy at 298.15 K (Hartree): -364.700047
Heat capacity at 298.15 K (cal/mol K): 28.868
Atomization energy at 0 K (kcal/mol): -1762.495823462
Atomization energy at 298.15 K (kcal/mol): -1774.165608335
Atomization enthalpy at 298.15 K (kcal/mol): -1784.240892839
Atomization free energy at 298.15 K (kcal/mol): -1639.223562939