Molecule SMILES: C1C2C3C2C2C=CC3C12
Rotational constants A, B, C (GHz): 3.41248, 1.934, 1.9217
Dipole moment mu (Debye): 0.2817
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 835.5011
Zero-point vibrational energy (Hartree): 0.164641
Internal energy at 0 K (Hartree): -348.766208
Internal energy at 298.15 K (Hartree): -348.760626
Enthalpy at 298.15 K (Hartree): -348.759682
Free energy at 298.15 K (Hartree): -348.795624
Heat capacity at 298.15 K (cal/mol K): 25.745
Atomization energy at 0 K (kcal/mol): -1971.96585777
Atomization energy at 298.15 K (kcal/mol): -1985.3512522491
Atomization enthalpy at 298.15 K (kcal/mol): -1996.020160267
Atomization free energy at 298.15 K (kcal/mol): -1841.425788009