Molecule SMILES: CC(C)(C)c1ccc[nH]1
Rotational constants A, B, C (GHz): 3.03455, 1.20394, 1.06515
Dipole moment mu (Debye): 1.7465
Isotropic polarizability alpha (Bohr^3): 88.64
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1258.0818
Zero-point vibrational energy (Hartree): 0.194285
Internal energy at 0 K (Hartree): -367.262566
Internal energy at 298.15 K (Hartree): -367.25308
Enthalpy at 298.15 K (Hartree): -367.252136
Free energy at 298.15 K (Hartree): -367.296466
Heat capacity at 298.15 K (cal/mol K): 37.022
Atomization energy at 0 K (kcal/mol): -2134.1455588201
Atomization energy at 298.15 K (kcal/mol): -2147.7461888861
Atomization enthalpy at 298.15 K (kcal/mol): -2160.194084919
Atomization free energy at 298.15 K (kcal/mol): -1986.0546898381