Molecule SMILES: c1cc2n(c1)CC23CC3
Rotational constants A, B, C (GHz): 4.20071, 1.31858, 1.09891
Dipole moment mu (Debye): 2.0371
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1118.0521
Zero-point vibrational energy (Hartree): 0.149812
Internal energy at 0 K (Hartree): -364.796611
Internal energy at 298.15 K (Hartree): -364.789239
Enthalpy at 298.15 K (Hartree): -364.788295
Free energy at 298.15 K (Hartree): -364.828816
Heat capacity at 298.15 K (cal/mol K): 29.049
Atomization energy at 0 K (kcal/mol): -1842.439842553
Atomization energy at 298.15 K (kcal/mol): -1853.8128156691
Atomization enthalpy at 298.15 K (kcal/mol): -1863.888727682
Atomization free energy at 298.15 K (kcal/mol): -1720.0272693601