Molecule SMILES: CC(C)(C)n1cccc1
Rotational constants A, B, C (GHz): 3.0515, 1.25009, 1.10456
Dipole moment mu (Debye): 2.2673
Isotropic polarizability alpha (Bohr^3): 88.05
HOMO energy (Hartree): -0.1966
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1225.3593
Zero-point vibrational energy (Hartree): 0.194166
Internal energy at 0 K (Hartree): -367.256818
Internal energy at 298.15 K (Hartree): -367.247527
Enthalpy at 298.15 K (Hartree): -367.246583
Free energy at 298.15 K (Hartree): -367.290772
Heat capacity at 298.15 K (cal/mol K): 36.461
Atomization energy at 0 K (kcal/mol): -2130.538637088
Atomization energy at 298.15 K (kcal/mol): -2144.261631409
Atomization enthalpy at 298.15 K (kcal/mol): -2156.709527442
Atomization free energy at 298.15 K (kcal/mol): -1982.4816535921