Molecule SMILES: CC(C)(C)n1nccn1
Rotational constants A, B, C (GHz): 3.10474, 1.33127, 1.17435
Dipole moment mu (Debye): 0.6422
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1147.57
Zero-point vibrational energy (Hartree): 0.171244
Internal energy at 0 K (Hartree): -399.350094
Internal energy at 298.15 K (Hartree): -399.341104
Enthalpy at 298.15 K (Hartree): -399.340159
Free energy at 298.15 K (Hartree): -399.384379
Heat capacity at 298.15 K (cal/mol K): 33.865
Atomization energy at 0 K (kcal/mol): -1891.861823884
Atomization energy at 298.15 K (kcal/mol): -1903.995337908
Atomization enthalpy at 298.15 K (kcal/mol): -1915.256614422
Atomization free energy at 298.15 K (kcal/mol): -1756.7672938011