Molecule SMILES: C1C2C=CC3C=CCC123
Rotational constants A, B, C (GHz): 2.89345, 1.91028, 1.3718
Dipole moment mu (Debye): 0.2284
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 969.6126
Zero-point vibrational energy (Hartree): 0.162271
Internal energy at 0 K (Hartree): -348.763128
Internal energy at 298.15 K (Hartree): -348.756407
Enthalpy at 298.15 K (Hartree): -348.755463
Free energy at 298.15 K (Hartree): -348.793831
Heat capacity at 298.15 K (cal/mol K): 28.568
Atomization energy at 0 K (kcal/mol): -1970.03313005
Atomization energy at 298.15 K (kcal/mol): -1982.7037917781
Atomization enthalpy at 298.15 K (kcal/mol): -1993.372699796
Atomization free energy at 298.15 K (kcal/mol): -1840.3006643721