Molecule SMILES: CC(C)Cc1cc[nH]n1
Rotational constants A, B, C (GHz): 3.96714, 0.90077, 0.83856
Dipole moment mu (Debye): 1.9907
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1468.6726
Zero-point vibrational energy (Hartree): 0.183648
Internal energy at 0 K (Hartree): -383.306742
Internal energy at 298.15 K (Hartree): -383.297437
Enthalpy at 298.15 K (Hartree): -383.296493
Free energy at 298.15 K (Hartree): -383.341861
Heat capacity at 298.15 K (cal/mol K): 34.567
Atomization energy at 0 K (kcal/mol): -2013.26222506
Atomization energy at 298.15 K (kcal/mol): -2026.0872540021
Atomization enthalpy at 298.15 K (kcal/mol): -2037.94215403
Atomization free energy at 298.15 K (kcal/mol): -1872.3136635161