Molecule SMILES: CC1C2CC1(C)CCC2
Rotational constants A, B, C (GHz): 2.30242, 1.65823, 1.23869
Dipole moment mu (Debye): 0.0735
Isotropic polarizability alpha (Bohr^3): 91.54
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3466
Electronic spatial extent r2 (Bohr^2): 1169.0801
Zero-point vibrational energy (Hartree): 0.231083
Internal energy at 0 K (Hartree): -352.37098
Internal energy at 298.15 K (Hartree): -352.362159
Enthalpy at 298.15 K (Hartree): -352.361214
Free energy at 298.15 K (Hartree): -352.403456
Heat capacity at 298.15 K (cal/mol K): 36.277
Atomization energy at 0 K (kcal/mol): -2350.437870976
Atomization energy at 298.15 K (kcal/mol): -2367.1220802681
Atomization enthalpy at 298.15 K (kcal/mol): -2381.348336807
Atomization free energy at 298.15 K (kcal/mol): -2181.7050934391