Molecule SMILES: CC1C2C3C4CC4C2N13
Rotational constants A, B, C (GHz): 4.5609, 1.35923, 1.30132
Dipole moment mu (Debye): 1.5545
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1054.0079
Zero-point vibrational energy (Hartree): 0.173506
Internal energy at 0 K (Hartree): -365.92843
Internal energy at 298.15 K (Hartree): -365.921529
Enthalpy at 298.15 K (Hartree): -365.920585
Free energy at 298.15 K (Hartree): -365.959267
Heat capacity at 298.15 K (cal/mol K): 29.247
Atomization energy at 0 K (kcal/mol): -1924.8148315101
Atomization energy at 298.15 K (kcal/mol): -1938.2604668531
Atomization enthalpy at 298.15 K (kcal/mol): -1949.522370876
Atomization free energy at 298.15 K (kcal/mol): -1788.1728642331