Molecule SMILES: CC1=CC=CCCC=C1
Rotational constants A, B, C (GHz): 2.62672, 1.40378, 1.01284
Dipole moment mu (Debye): 0.3732
Isotropic polarizability alpha (Bohr^3): 96.74
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 1246.8233
Zero-point vibrational energy (Hartree): 0.184205
Internal energy at 0 K (Hartree): -349.972618
Internal energy at 298.15 K (Hartree): -349.96408
Enthalpy at 298.15 K (Hartree): -349.963135
Free energy at 298.15 K (Hartree): -350.005437
Heat capacity at 298.15 K (cal/mol K): 33.477
Atomization energy at 0 K (kcal/mol): -2101.1473705461
Atomization energy at 298.15 K (kcal/mol): -2114.4549539091
Atomization enthalpy at 298.15 K (kcal/mol): -2126.309226428
Atomization free energy at 298.15 K (kcal/mol): -1959.37175214