Molecule SMILES: Cn1cc(cn1)C2CC2
Rotational constants A, B, C (GHz): 5.46081, 0.91876, 0.84329
Dipole moment mu (Debye): 2.2452
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1412.3804
Zero-point vibrational energy (Hartree): 0.160932
Internal energy at 0 K (Hartree): -382.079821
Internal energy at 298.15 K (Hartree): -382.071248
Enthalpy at 298.15 K (Hartree): -382.070304
Free energy at 298.15 K (Hartree): -382.114226
Heat capacity at 298.15 K (cal/mol K): 31.316
Atomization energy at 0 K (kcal/mol): -1871.209875185
Atomization energy at 298.15 K (kcal/mol): -1882.7171352271
Atomization enthalpy at 298.15 K (kcal/mol): -1893.386043245
Atomization free energy at 298.15 K (kcal/mol): -1743.184233987