Molecule SMILES: CCc1nccn1CC
Rotational constants A, B, C (GHz): 1.79653, 1.77455, 1.00918
Dipole moment mu (Debye): 3.7312
Isotropic polarizability alpha (Bohr^3): 85.24
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1257.2972
Zero-point vibrational energy (Hartree): 0.183754
Internal energy at 0 K (Hartree): -383.32214
Internal energy at 298.15 K (Hartree): -383.312761
Enthalpy at 298.15 K (Hartree): -383.311817
Free energy at 298.15 K (Hartree): -383.356844
Heat capacity at 298.15 K (cal/mol K): 34.401
Atomization energy at 0 K (kcal/mol): -2022.924608642
Atomization energy at 298.15 K (kcal/mol): -2035.7032019181
Atomization enthalpy at 298.15 K (kcal/mol): -2047.558101946
Atomization free energy at 298.15 K (kcal/mol): -1881.7156308631