Molecule SMILES: CC1=CCC=CC=CC1
Rotational constants A, B, C (GHz): 2.33485, 1.54904, 1.07543
Dipole moment mu (Debye): 0.3378
Isotropic polarizability alpha (Bohr^3): 92.85
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1201.0852
Zero-point vibrational energy (Hartree): 0.184064
Internal energy at 0 K (Hartree): -349.96229
Internal energy at 298.15 K (Hartree): -349.953622
Enthalpy at 298.15 K (Hartree): -349.952678
Free energy at 298.15 K (Hartree): -349.995759
Heat capacity at 298.15 K (cal/mol K): 33.68
Atomization energy at 0 K (kcal/mol): -2094.666457594
Atomization energy at 298.15 K (kcal/mol): -2107.8924647871
Atomization enthalpy at 298.15 K (kcal/mol): -2119.747364815
Atomization free energy at 298.15 K (kcal/mol): -1953.2987200381