Molecule SMILES: CC(C)n1cccn1
Rotational constants A, B, C (GHz): 4.35676, 1.43257, 1.41105
Dipole moment mu (Debye): 2.317
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 985.6842
Zero-point vibrational energy (Hartree): 0.155108
Internal energy at 0 K (Hartree): -344.015293
Internal energy at 298.15 K (Hartree): -344.007354
Enthalpy at 298.15 K (Hartree): -344.006409
Free energy at 298.15 K (Hartree): -344.049182
Heat capacity at 298.15 K (cal/mol K): 29.179
Atomization energy at 0 K (kcal/mol): -1734.566025381
Atomization energy at 298.15 K (kcal/mol): -1745.5819458761
Atomization enthalpy at 298.15 K (kcal/mol): -1755.657857889
Atomization free energy at 298.15 K (kcal/mol): -1615.343707944