Molecule SMILES: CC1C=C2C=CC3C1C23
Rotational constants A, B, C (GHz): 3.05428, 1.66865, 1.50938
Dipole moment mu (Debye): 0.6515
Isotropic polarizability alpha (Bohr^3): 85.86
HOMO energy (Hartree): -0.1898
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 970.2094
Zero-point vibrational energy (Hartree): 0.160735
Internal energy at 0 K (Hartree): -348.692402
Internal energy at 298.15 K (Hartree): -348.68527
Enthalpy at 298.15 K (Hartree): -348.684326
Free energy at 298.15 K (Hartree): -348.723553
Heat capacity at 298.15 K (cal/mol K): 29.66
Atomization energy at 0 K (kcal/mol): -1925.6519285161
Atomization energy at 298.15 K (kcal/mol): -1938.0646840451
Atomization enthalpy at 298.15 K (kcal/mol): -1948.733592063
Atomization free energy at 298.15 K (kcal/mol): -1796.20058687