Molecule SMILES: CC1=CC=CC=CCC1
Rotational constants A, B, C (GHz): 2.54275, 1.41718, 1.01178
Dipole moment mu (Debye): 0.6524
Isotropic polarizability alpha (Bohr^3): 97.15
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 1245.2198
Zero-point vibrational energy (Hartree): 0.184241
Internal energy at 0 K (Hartree): -349.972509
Internal energy at 298.15 K (Hartree): -349.964006
Enthalpy at 298.15 K (Hartree): -349.963062
Free energy at 298.15 K (Hartree): -350.005375
Heat capacity at 298.15 K (cal/mol K): 33.417
Atomization energy at 0 K (kcal/mol): -2101.078972065
Atomization energy at 298.15 K (kcal/mol): -2114.4085182431
Atomization enthalpy at 298.15 K (kcal/mol): -2126.263418271
Atomization free energy at 298.15 K (kcal/mol): -1959.3328465821