Molecule SMILES: CC(C)Cc1cc[nH]c1
Rotational constants A, B, C (GHz): 3.92383, 0.88122, 0.8048
Dipole moment mu (Debye): 1.9552
Isotropic polarizability alpha (Bohr^3): 89.05
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): 0.0476
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1519.9132
Zero-point vibrational energy (Hartree): 0.194949
Internal energy at 0 K (Hartree): -367.260931
Internal energy at 298.15 K (Hartree): -367.251434
Enthalpy at 298.15 K (Hartree): -367.25049
Free energy at 298.15 K (Hartree): -367.295761
Heat capacity at 298.15 K (cal/mol K): 36.012
Atomization energy at 0 K (kcal/mol): -2133.1195816051
Atomization energy at 298.15 K (kcal/mol): -2146.7133090721
Atomization enthalpy at 298.15 K (kcal/mol): -2159.161205105
Atomization free energy at 298.15 K (kcal/mol): -1985.6122959931