Molecule SMILES: CC(C)Cc1ccc[nH]1
Rotational constants A, B, C (GHz): 3.92573, 0.90181, 0.82201
Dipole moment mu (Debye): 1.7172
Isotropic polarizability alpha (Bohr^3): 89.58
HOMO energy (Hartree): -0.1935
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1498.9844
Zero-point vibrational energy (Hartree): 0.194984
Internal energy at 0 K (Hartree): -367.263212
Internal energy at 298.15 K (Hartree): -367.253718
Enthalpy at 298.15 K (Hartree): -367.252774
Free energy at 298.15 K (Hartree): -367.2982
Heat capacity at 298.15 K (cal/mol K): 35.915
Atomization energy at 0 K (kcal/mol): -2134.5509296341
Atomization energy at 298.15 K (kcal/mol): -2148.1465396281
Atomization enthalpy at 298.15 K (kcal/mol): -2160.594435661
Atomization free energy at 298.15 K (kcal/mol): -1987.1427904441