Molecule SMILES: CC1C2CC1C1(CC1)C2
Rotational constants A, B, C (GHz): 3.23041, 1.29849, 1.20987
Dipole moment mu (Debye): 0.2459
Isotropic polarizability alpha (Bohr^3): 89.62
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0962
HOMO-LUMO gap (Hartree): 0.3505
Electronic spatial extent r2 (Bohr^2): 1177.1664
Zero-point vibrational energy (Hartree): 0.207868
Internal energy at 0 K (Hartree): -351.135766
Internal energy at 298.15 K (Hartree): -351.12773
Enthalpy at 298.15 K (Hartree): -351.126786
Free energy at 298.15 K (Hartree): -351.167769
Heat capacity at 298.15 K (cal/mol K): 33.427
Atomization energy at 0 K (kcal/mol): -2203.181588964
Atomization energy at 298.15 K (kcal/mol): -2218.5812873331
Atomization enthalpy at 298.15 K (kcal/mol): -2231.622179371
Atomization free energy at 298.15 K (kcal/mol): -2047.5229614421