Molecule SMILES: CC(C)(C)n1cccn1
Rotational constants A, B, C (GHz): 3.07998, 1.29449, 1.14208
Dipole moment mu (Debye): 2.1795
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1183.4177
Zero-point vibrational energy (Hartree): 0.18297
Internal energy at 0 K (Hartree): -383.305355
Internal energy at 298.15 K (Hartree): -383.296318
Enthalpy at 298.15 K (Hartree): -383.295373
Free energy at 298.15 K (Hartree): -383.338945
Heat capacity at 298.15 K (cal/mol K): 34.991
Atomization energy at 0 K (kcal/mol): -2012.3918700771
Atomization energy at 298.15 K (kcal/mol): -2025.385071431
Atomization enthalpy at 298.15 K (kcal/mol): -2037.23934395
Atomization free energy at 298.15 K (kcal/mol): -1870.4838472721