Molecule SMILES: CCC1=CC=CCC=C1
Rotational constants A, B, C (GHz): 3.28428, 1.14244, 0.93108
Dipole moment mu (Debye): 0.2337
Isotropic polarizability alpha (Bohr^3): 95.53
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1336.5498
Zero-point vibrational energy (Hartree): 0.183913
Internal energy at 0 K (Hartree): -349.982444
Internal energy at 298.15 K (Hartree): -349.973777
Enthalpy at 298.15 K (Hartree): -349.972833
Free energy at 298.15 K (Hartree): -350.015791
Heat capacity at 298.15 K (cal/mol K): 33.631
Atomization energy at 0 K (kcal/mol): -2107.31327398
Atomization energy at 298.15 K (kcal/mol): -2120.5399086821
Atomization enthalpy at 298.15 K (kcal/mol): -2132.39480871
Atomization free energy at 298.15 K (kcal/mol): -1965.868980326