Molecule SMILES: Cn1nnnn1
Rotational constants A, B, C (GHz): 10.19566, 3.95813, 2.90382
Dipole moment mu (Debye): 4.7538
Isotropic polarizability alpha (Bohr^3): 40.22
HOMO energy (Hartree): -0.3198
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 426.1476
Zero-point vibrational energy (Hartree): 0.062337
Internal energy at 0 K (Hartree): -313.537245
Internal energy at 298.15 K (Hartree): -313.532152
Enthalpy at 298.15 K (Hartree): -313.531208
Free energy at 298.15 K (Hartree): -313.567192
Heat capacity at 298.15 K (cal/mol K): 15.918
Atomization energy at 0 K (kcal/mol): -797.155430641
Atomization energy at 298.15 K (kcal/mol): -801.957129509
Atomization enthalpy at 298.15 K (kcal/mol): -806.697960004
Atomization free energy at 298.15 K (kcal/mol): -739.587754981