Molecule SMILES: CC12C=CC3C1C=CC23
Rotational constants A, B, C (GHz): 2.74823, 2.10041, 1.5567
Dipole moment mu (Debye): 0.0846
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 915.6849
Zero-point vibrational energy (Hartree): 0.160691
Internal energy at 0 K (Hartree): -348.712927
Internal energy at 298.15 K (Hartree): -348.706034
Enthalpy at 298.15 K (Hartree): -348.705089
Free energy at 298.15 K (Hartree): -348.743455
Heat capacity at 298.15 K (cal/mol K): 29.801
Atomization energy at 0 K (kcal/mol): -1938.531550741
Atomization energy at 298.15 K (kcal/mol): -1951.0942809211
Atomization enthalpy at 298.15 K (kcal/mol): -1961.76256143
Atomization free energy at 298.15 K (kcal/mol): -1808.689270988