Molecule SMILES: CC1=CC=CCC=CC1
Rotational constants A, B, C (GHz): 2.58634, 1.44342, 1.01586
Dipole moment mu (Debye): 0.44
Isotropic polarizability alpha (Bohr^3): 94.53
HOMO energy (Hartree): -0.2035
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1234.3352
Zero-point vibrational energy (Hartree): 0.18393
Internal energy at 0 K (Hartree): -349.962321
Internal energy at 298.15 K (Hartree): -349.953647
Enthalpy at 298.15 K (Hartree): -349.952703
Free energy at 298.15 K (Hartree): -349.995671
Heat capacity at 298.15 K (cal/mol K): 33.683
Atomization energy at 0 K (kcal/mol): -2094.685910373
Atomization energy at 298.15 K (kcal/mol): -2107.9081525121
Atomization enthalpy at 298.15 K (kcal/mol): -2119.76305254
Atomization free energy at 298.15 K (kcal/mol): -1953.2434992461