Molecule SMILES: CC(C)n1cccc1
Rotational constants A, B, C (GHz): 4.29101, 1.4005, 1.37238
Dipole moment mu (Debye): 2.1702
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1016.9163
Zero-point vibrational energy (Hartree): 0.166335
Internal energy at 0 K (Hartree): -327.969332
Internal energy at 298.15 K (Hartree): -327.961211
Enthalpy at 298.15 K (Hartree): -327.960267
Free energy at 298.15 K (Hartree): -328.002253
Heat capacity at 298.15 K (cal/mol K): 30.662
Atomization energy at 0 K (kcal/mol): -1854.329255576
Atomization energy at 298.15 K (kcal/mol): -1866.120149686
Atomization enthalpy at 298.15 K (kcal/mol): -1876.789685213
Atomization free energy at 298.15 K (kcal/mol): -1728.12213546