Molecule SMILES: C1C2C3C4C3C1C=CC24
Rotational constants A, B, C (GHz): 2.81334, 2.26858, 2.01077
Dipole moment mu (Debye): 0.3386
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 817.6953
Zero-point vibrational energy (Hartree): 0.164368
Internal energy at 0 K (Hartree): -348.743865
Internal energy at 298.15 K (Hartree): -348.738243
Enthalpy at 298.15 K (Hartree): -348.737299
Free energy at 298.15 K (Hartree): -348.773281
Heat capacity at 298.15 K (cal/mol K): 26.012
Atomization energy at 0 K (kcal/mol): -1957.9454241831
Atomization energy at 298.15 K (kcal/mol): -1971.3057183021
Atomization enthalpy at 298.15 K (kcal/mol): -1981.97462632
Atomization free energy at 298.15 K (kcal/mol): -1827.4053544221