Molecule SMILES: CC1CC11C2CC1C2
Rotational constants A, B, C (GHz): 4.058, 1.71287, 1.49939
Dipole moment mu (Debye): 0.0963
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0958
HOMO-LUMO gap (Hartree): 0.3526
Electronic spatial extent r2 (Bohr^2): 938.748
Zero-point vibrational energy (Hartree): 0.177901
Internal energy at 0 K (Hartree): -311.802139
Internal energy at 298.15 K (Hartree): -311.794828
Enthalpy at 298.15 K (Hartree): -311.793884
Free energy at 298.15 K (Hartree): -311.833301
Heat capacity at 298.15 K (cal/mol K): 29.404
Atomization energy at 0 K (kcal/mol): -1898.018314683
Atomization energy at 298.15 K (kcal/mol): -1911.2066713361
Atomization enthalpy at 298.15 K (kcal/mol): -1922.469202868
Atomization free energy at 298.15 K (kcal/mol): -1764.3300322691