Molecule SMILES: CC(C)(C)n1nnnn1
Rotational constants A, B, C (GHz): 3.19026, 1.32265, 1.18076
Dipole moment mu (Debye): 5.2298
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.3114
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1109.6355
Zero-point vibrational energy (Hartree): 0.146383
Internal energy at 0 K (Hartree): -431.412043
Internal energy at 298.15 K (Hartree): -431.403233
Enthalpy at 298.15 K (Hartree): -431.402289
Free energy at 298.15 K (Hartree): -431.446105
Heat capacity at 298.15 K (cal/mol K): 32.291
Atomization energy at 0 K (kcal/mol): -1633.527036237
Atomization energy at 298.15 K (kcal/mol): -1643.995141375
Atomization enthalpy at 298.15 K (kcal/mol): -1654.071053388
Atomization free energy at 298.15 K (kcal/mol): -1511.047319581