Molecule SMILES: CC(C)(C)c1cc[nH]c1
Rotational constants A, B, C (GHz): 3.04364, 1.17476, 1.04231
Dipole moment mu (Debye): 1.8448
Isotropic polarizability alpha (Bohr^3): 88.19
HOMO energy (Hartree): -0.2
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1273.9297
Zero-point vibrational energy (Hartree): 0.194213
Internal energy at 0 K (Hartree): -367.2608
Internal energy at 298.15 K (Hartree): -367.251305
Enthalpy at 298.15 K (Hartree): -367.250361
Free energy at 298.15 K (Hartree): -367.294738
Heat capacity at 298.15 K (cal/mol K): 37.121
Atomization energy at 0 K (kcal/mol): -2133.0373779261
Atomization energy at 298.15 K (kcal/mol): -2146.6323604111
Atomization enthalpy at 298.15 K (kcal/mol): -2159.080256444
Atomization free energy at 298.15 K (kcal/mol): -1984.9703542861