Molecule SMILES: c1cc2n(c1)C3(C2)CC3
Rotational constants A, B, C (GHz): 4.05556, 1.38083, 1.13167
Dipole moment mu (Debye): 2.1321
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.1957
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1092.3012
Zero-point vibrational energy (Hartree): 0.14946
Internal energy at 0 K (Hartree): -364.797368
Internal energy at 298.15 K (Hartree): -364.790043
Enthalpy at 298.15 K (Hartree): -364.789098
Free energy at 298.15 K (Hartree): -364.829407
Heat capacity at 298.15 K (cal/mol K): 29.205
Atomization energy at 0 K (kcal/mol): -1842.9148668661
Atomization energy at 298.15 K (kcal/mol): -1854.3173329051
Atomization enthalpy at 298.15 K (kcal/mol): -1864.392617409
Atomization free energy at 298.15 K (kcal/mol): -1720.3981271791