Molecule SMILES: C1C2C=CC3CC=C1C23
Rotational constants A, B, C (GHz): 2.70286, 2.23665, 1.57448
Dipole moment mu (Debye): 0.4134
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 898.819
Zero-point vibrational energy (Hartree): 0.163008
Internal energy at 0 K (Hartree): -348.745384
Internal energy at 298.15 K (Hartree): -348.739074
Enthalpy at 298.15 K (Hartree): -348.738129
Free energy at 298.15 K (Hartree): -348.775561
Heat capacity at 298.15 K (cal/mol K): 27.414
Atomization energy at 0 K (kcal/mol): -1958.898610354
Atomization energy at 298.15 K (kcal/mol): -1971.8271782811
Atomization enthalpy at 298.15 K (kcal/mol): -1982.49545879
Atomization free energy at 298.15 K (kcal/mol): -1828.836074942