Molecule SMILES: C1C2C1C1C=CC3C2C13
Rotational constants A, B, C (GHz): 2.8249, 2.11352, 1.78029
Dipole moment mu (Debye): 0.386
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 863.443
Zero-point vibrational energy (Hartree): 0.16331
Internal energy at 0 K (Hartree): -348.725631
Internal energy at 298.15 K (Hartree): -348.719564
Enthalpy at 298.15 K (Hartree): -348.71862
Free energy at 298.15 K (Hartree): -348.755559
Heat capacity at 298.15 K (cal/mol K): 27.152
Atomization energy at 0 K (kcal/mol): -1946.5034250771
Atomization energy at 298.15 K (kcal/mol): -1959.5844776911
Atomization enthalpy at 298.15 K (kcal/mol): -1970.253385709
Atomization free energy at 298.15 K (kcal/mol): -1816.2846399241