Molecule SMILES: C1CC2CC3C1C3C=C2
Rotational constants A, B, C (GHz): 2.25474, 2.12129, 1.84028
Dipole moment mu (Debye): 0.35
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 921.1545
Zero-point vibrational energy (Hartree): 0.188154
Internal energy at 0 K (Hartree): -349.977707
Internal energy at 298.15 K (Hartree): -349.971116
Enthalpy at 298.15 K (Hartree): -349.970172
Free energy at 298.15 K (Hartree): -350.008086
Heat capacity at 298.15 K (cal/mol K): 28.941
Atomization energy at 0 K (kcal/mol): -2104.3407638471
Atomization energy at 298.15 K (kcal/mol): -2118.8701072331
Atomization enthalpy at 298.15 K (kcal/mol): -2130.725007261
Atomization free energy at 298.15 K (kcal/mol): -1961.0340234811