Molecule SMILES: CCC12CN3C(C=C1)C23
Rotational constants A, B, C (GHz): 3.37549, 1.44916, 1.25856
Dipole moment mu (Debye): 1.6895
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1076.6877
Zero-point vibrational energy (Hartree): 0.172169
Internal energy at 0 K (Hartree): -365.96943
Internal energy at 298.15 K (Hartree): -365.961773
Enthalpy at 298.15 K (Hartree): -365.960829
Free energy at 298.15 K (Hartree): -366.001302
Heat capacity at 298.15 K (cal/mol K): 31.126
Atomization energy at 0 K (kcal/mol): -1950.54270051
Atomization energy at 298.15 K (kcal/mol): -1963.513939049
Atomization enthalpy at 298.15 K (kcal/mol): -1974.775843072
Atomization free energy at 298.15 K (kcal/mol): -1814.5502050481