Molecule SMILES: CCc1ccn(n1)C
Rotational constants A, B, C (GHz): 5.17317, 1.28732, 1.12296
Dipole moment mu (Debye): 2.0006
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1116.9358
Zero-point vibrational energy (Hartree): 0.154788
Internal energy at 0 K (Hartree): -344.017359
Internal energy at 298.15 K (Hartree): -344.008917
Enthalpy at 298.15 K (Hartree): -344.007973
Free energy at 298.15 K (Hartree): -344.051885
Heat capacity at 298.15 K (cal/mol K): 29.648
Atomization energy at 0 K (kcal/mol): -1735.862458975
Atomization energy at 298.15 K (kcal/mol): -1746.562742443
Atomization enthalpy at 298.15 K (kcal/mol): -1756.639281965
Atomization free energy at 298.15 K (kcal/mol): -1617.0398647711