Molecule SMILES: CC(C)c1cc[nH]c1
Rotational constants A, B, C (GHz): 4.26348, 1.44189, 1.18678
Dipole moment mu (Debye): 1.7379
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.1992
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1061.0868
Zero-point vibrational energy (Hartree): 0.166638
Internal energy at 0 K (Hartree): -327.971751
Internal energy at 298.15 K (Hartree): -327.963568
Enthalpy at 298.15 K (Hartree): -327.962624
Free energy at 298.15 K (Hartree): -328.004584
Heat capacity at 298.15 K (cal/mol K): 31.163
Atomization energy at 0 K (kcal/mol): -1855.847199847
Atomization energy at 298.15 K (kcal/mol): -1867.5991883991
Atomization enthalpy at 298.15 K (kcal/mol): -1878.268723926
Atomization free energy at 298.15 K (kcal/mol): -1729.5848589391