Molecule SMILES: CCC1=CC2C(C)C2C1
Rotational constants A, B, C (GHz): 3.40401, 1.01509, 0.99494
Dipole moment mu (Debye): 0.2437
Isotropic polarizability alpha (Bohr^3): 92
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1376.3295
Zero-point vibrational energy (Hartree): 0.206301
Internal energy at 0 K (Hartree): -351.166752
Internal energy at 298.15 K (Hartree): -351.157488
Enthalpy at 298.15 K (Hartree): -351.156544
Free energy at 298.15 K (Hartree): -351.200844
Heat capacity at 298.15 K (cal/mol K): 35.64
Atomization energy at 0 K (kcal/mol): -2222.625582838
Atomization energy at 298.15 K (kcal/mol): -2237.2547001551
Atomization enthalpy at 298.15 K (kcal/mol): -2250.295592193
Atomization free energy at 298.15 K (kcal/mol): -2068.2778216171