Molecule SMILES: CCn1cc(cc1C)C
Rotational constants A, B, C (GHz): 2.63014, 1.20894, 0.89789
Dipole moment mu (Debye): 1.9029
Isotropic polarizability alpha (Bohr^3): 91.65
HOMO energy (Hartree): -0.1869
LUMO energy (Hartree): 0.0509
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1398.5223
Zero-point vibrational energy (Hartree): 0.193672
Internal energy at 0 K (Hartree): -367.266469
Internal energy at 298.15 K (Hartree): -367.256353
Enthalpy at 298.15 K (Hartree): -367.255409
Free energy at 298.15 K (Hartree): -367.301684
Heat capacity at 298.15 K (cal/mol K): 36.993
Atomization energy at 0 K (kcal/mol): -2136.594726447
Atomization energy at 298.15 K (kcal/mol): -2149.800025843
Atomization enthalpy at 298.15 K (kcal/mol): -2162.247921876
Atomization free energy at 298.15 K (kcal/mol): -1989.3290318