Molecule SMILES: CC1=CC2=CCC3C1C23
Rotational constants A, B, C (GHz): 3.37019, 1.5437, 1.33863
Dipole moment mu (Debye): 0.882
Isotropic polarizability alpha (Bohr^3): 87.82
HOMO energy (Hartree): -0.1848
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.1747
Electronic spatial extent r2 (Bohr^2): 1029.262
Zero-point vibrational energy (Hartree): 0.160502
Internal energy at 0 K (Hartree): -348.698455
Internal energy at 298.15 K (Hartree): -348.691159
Enthalpy at 298.15 K (Hartree): -348.690215
Free energy at 298.15 K (Hartree): -348.729743
Heat capacity at 298.15 K (cal/mol K): 29.9
Atomization energy at 0 K (kcal/mol): -1929.4502404931
Atomization energy at 298.15 K (kcal/mol): -1941.7600845461
Atomization enthalpy at 298.15 K (kcal/mol): -1952.428992564
Atomization free energy at 298.15 K (kcal/mol): -1800.08486758