Molecule SMILES: CC(C)(C)c1cc[nH]n1
Rotational constants A, B, C (GHz): 3.07453, 1.21662, 1.07908
Dipole moment mu (Debye): 2.0247
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1229.803
Zero-point vibrational energy (Hartree): 0.182784
Internal energy at 0 K (Hartree): -383.30645
Internal energy at 298.15 K (Hartree): -383.297096
Enthalpy at 298.15 K (Hartree): -383.296152
Free energy at 298.15 K (Hartree): -383.340845
Heat capacity at 298.15 K (cal/mol K): 35.754
Atomization energy at 0 K (kcal/mol): -2013.078992432
Atomization energy at 298.15 K (kcal/mol): -2025.8732734331
Atomization enthalpy at 298.15 K (kcal/mol): -2037.728173461
Atomization free energy at 298.15 K (kcal/mol): -1871.6761143721