Molecule SMILES: CC(C)c1ccc[nH]1
Rotational constants A, B, C (GHz): 4.25655, 1.46925, 1.20926
Dipole moment mu (Debye): 1.8453
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.1937
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1050.0784
Zero-point vibrational energy (Hartree): 0.16663
Internal energy at 0 K (Hartree): -327.973794
Internal energy at 298.15 K (Hartree): -327.965596
Enthalpy at 298.15 K (Hartree): -327.964652
Free energy at 298.15 K (Hartree): -328.006682
Heat capacity at 298.15 K (cal/mol K): 31.092
Atomization energy at 0 K (kcal/mol): -1857.129200734
Atomization energy at 298.15 K (kcal/mol): -1868.8717766511
Atomization enthalpy at 298.15 K (kcal/mol): -1879.541312178
Atomization free energy at 298.15 K (kcal/mol): -1730.9013728211