Molecule SMILES: C1C2C3C=CC4C1C2C34
Rotational constants A, B, C (GHz): 2.89521, 2.16087, 2.04634
Dipole moment mu (Debye): 0.1618
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 819.1752
Zero-point vibrational energy (Hartree): 0.163713
Internal energy at 0 K (Hartree): -348.715368
Internal energy at 298.15 K (Hartree): -348.709701
Enthalpy at 298.15 K (Hartree): -348.708757
Free energy at 298.15 K (Hartree): -348.744863
Heat capacity at 298.15 K (cal/mol K): 25.91
Atomization energy at 0 K (kcal/mol): -1940.0633002101
Atomization energy at 298.15 K (kcal/mol): -1953.3953564241
Atomization enthalpy at 298.15 K (kcal/mol): -1964.064264442
Atomization free energy at 298.15 K (kcal/mol): -1809.5728036601