Molecule SMILES: CCn1ccc(c1)C
Rotational constants A, B, C (GHz): 4.92644, 1.27053, 1.10875
Dipole moment mu (Debye): 1.8906
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.1953
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1144.5686
Zero-point vibrational energy (Hartree): 0.165985
Internal energy at 0 K (Hartree): -327.972209
Internal energy at 298.15 K (Hartree): -327.96369
Enthalpy at 298.15 K (Hartree): -327.962745
Free energy at 298.15 K (Hartree): -328.005688
Heat capacity at 298.15 K (cal/mol K): 31.12
Atomization energy at 0 K (kcal/mol): -1856.134598969
Atomization energy at 298.15 K (kcal/mol): -1867.675744497
Atomization enthalpy at 298.15 K (kcal/mol): -1878.344652515
Atomization free energy at 298.15 K (kcal/mol): -1730.277628875