Molecule SMILES: CCC12C=CC3C1CN23
Rotational constants A, B, C (GHz): 2.82247, 1.74035, 1.32539
Dipole moment mu (Debye): 1.5298
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1031.8515
Zero-point vibrational energy (Hartree): 0.172026
Internal energy at 0 K (Hartree): -365.933823
Internal energy at 298.15 K (Hartree): -365.926239
Enthalpy at 298.15 K (Hartree): -365.925295
Free energy at 298.15 K (Hartree): -365.965694
Heat capacity at 298.15 K (cal/mol K): 30.945
Atomization energy at 0 K (kcal/mol): -1928.1989875471
Atomization energy at 298.15 K (kcal/mol): -1941.2160342431
Atomization enthalpy at 298.15 K (kcal/mol): -1952.477938266
Atomization free energy at 298.15 K (kcal/mol): -1792.2058645761