Molecule SMILES: CCN1C2C3C=CC1C23
Rotational constants A, B, C (GHz): 3.19701, 1.52803, 1.35335
Dipole moment mu (Debye): 0.531
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1039.7884
Zero-point vibrational energy (Hartree): 0.17223
Internal energy at 0 K (Hartree): -365.966422
Internal energy at 298.15 K (Hartree): -365.958863
Enthalpy at 298.15 K (Hartree): -365.957919
Free energy at 298.15 K (Hartree): -365.998304
Heat capacity at 298.15 K (cal/mol K): 30.797
Atomization energy at 0 K (kcal/mol): -1948.655153438
Atomization energy at 298.15 K (kcal/mol): -1961.6878878591
Atomization enthalpy at 298.15 K (kcal/mol): -1972.949791882
Atomization free energy at 298.15 K (kcal/mol): -1812.668933066