Molecule SMILES: Cn1cc(nc1)N2CC2
Rotational constants A, B, C (GHz): 5.63831, 0.98669, 0.90337
Dipole moment mu (Debye): 3.1913
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1320.8592
Zero-point vibrational energy (Hartree): 0.149295
Internal energy at 0 K (Hartree): -398.132941
Internal energy at 298.15 K (Hartree): -398.124643
Enthalpy at 298.15 K (Hartree): -398.123699
Free energy at 298.15 K (Hartree): -398.166768
Heat capacity at 298.15 K (cal/mol K): 30.35
Atomization energy at 0 K (kcal/mol): -1755.938981921
Atomization energy at 298.15 K (kcal/mol): -1766.729626685
Atomization enthalpy at 298.15 K (kcal/mol): -1776.805538698
Atomization free energy at 298.15 K (kcal/mol): -1633.928014488