Molecule SMILES: OC12C=CC3C(C=C1)C23
Rotational constants A, B, C (GHz): 2.58587, 2.09646, 1.70518
Dipole moment mu (Debye): 1.3131
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 866.8267
Zero-point vibrational energy (Hartree): 0.137053
Internal energy at 0 K (Hartree): -384.680783
Internal energy at 298.15 K (Hartree): -384.673762
Enthalpy at 298.15 K (Hartree): -384.672818
Free energy at 298.15 K (Hartree): -384.712153
Heat capacity at 298.15 K (cal/mol K): 28.859
Atomization energy at 0 K (kcal/mol): -1782.0276685961
Atomization energy at 298.15 K (kcal/mol): -1792.732344627
Atomization enthalpy at 298.15 K (kcal/mol): -1802.215260635
Atomization free energy at 298.15 K (kcal/mol): -1665.828689521