Molecule SMILES: Cn1ccnc1C2CC2
Rotational constants A, B, C (GHz): 3.01057, 1.35667, 1.01596
Dipole moment mu (Debye): 3.5927
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1202.6612
Zero-point vibrational energy (Hartree): 0.160992
Internal energy at 0 K (Hartree): -382.099115
Internal energy at 298.15 K (Hartree): -382.090486
Enthalpy at 298.15 K (Hartree): -382.089542
Free energy at 298.15 K (Hartree): -382.134361
Heat capacity at 298.15 K (cal/mol K): 31.337
Atomization energy at 0 K (kcal/mol): -1883.317033831
Atomization energy at 298.15 K (kcal/mol): -1894.789153369
Atomization enthalpy at 298.15 K (kcal/mol): -1905.458061387
Atomization free energy at 298.15 K (kcal/mol): -1755.819127702