Molecule SMILES: CCn1c(cc(n1)C)C
Rotational constants A, B, C (GHz): 2.47972, 1.3088, 0.92645
Dipole moment mu (Debye): 2.2602
Isotropic polarizability alpha (Bohr^3): 87.4
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1348.5295
Zero-point vibrational energy (Hartree): 0.182324
Internal energy at 0 K (Hartree): -383.316362
Internal energy at 298.15 K (Hartree): -383.306399
Enthalpy at 298.15 K (Hartree): -383.305455
Free energy at 298.15 K (Hartree): -383.351814
Heat capacity at 298.15 K (cal/mol K): 35.708
Atomization energy at 0 K (kcal/mol): -2019.29886164
Atomization energy at 298.15 K (kcal/mol): -2031.71098966
Atomization enthalpy at 298.15 K (kcal/mol): -2043.565889688
Atomization free energy at 298.15 K (kcal/mol): -1878.559260593