Molecule SMILES: CCc1cn(cn1)C
Rotational constants A, B, C (GHz): 5.83517, 1.22657, 1.09445
Dipole moment mu (Debye): 3.6016
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1137.7563
Zero-point vibrational energy (Hartree): 0.155012
Internal energy at 0 K (Hartree): -344.032145
Internal energy at 298.15 K (Hartree): -344.023814
Enthalpy at 298.15 K (Hartree): -344.02287
Free energy at 298.15 K (Hartree): -344.065553
Heat capacity at 298.15 K (cal/mol K): 29.648
Atomization energy at 0 K (kcal/mol): -1745.140807049
Atomization energy at 298.15 K (kcal/mol): -1755.9107440161
Atomization enthalpy at 298.15 K (kcal/mol): -1765.987283538
Atomization free energy at 298.15 K (kcal/mol): -1625.6166577831