Molecule SMILES: C1C2CCC3=CCC1C23
Rotational constants A, B, C (GHz): 2.79574, 1.96534, 1.41579
Dipole moment mu (Debye): 0.3888
Isotropic polarizability alpha (Bohr^3): 86.88
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 982.1007
Zero-point vibrational energy (Hartree): 0.186917
Internal energy at 0 K (Hartree): -349.960753
Internal energy at 298.15 K (Hartree): -349.954007
Enthalpy at 298.15 K (Hartree): -349.953063
Free energy at 298.15 K (Hartree): -349.991519
Heat capacity at 298.15 K (cal/mol K): 28.97
Atomization energy at 0 K (kcal/mol): -2093.7019762611
Atomization energy at 298.15 K (kcal/mol): -2108.1340557521
Atomization enthalpy at 298.15 K (kcal/mol): -2119.98895578
Atomization free energy at 298.15 K (kcal/mol): -1950.638081878