Molecule SMILES: C1C2CC3C=CCCC123
Rotational constants A, B, C (GHz): 2.83566, 1.7321, 1.27969
Dipole moment mu (Debye): 0.3823
Isotropic polarizability alpha (Bohr^3): 87.89
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1050.2235
Zero-point vibrational energy (Hartree): 0.185687
Internal energy at 0 K (Hartree): -349.947549
Internal energy at 298.15 K (Hartree): -349.940256
Enthalpy at 298.15 K (Hartree): -349.939312
Free energy at 298.15 K (Hartree): -349.978898
Heat capacity at 298.15 K (cal/mol K): 30.518
Atomization energy at 0 K (kcal/mol): -2085.416347425
Atomization energy at 298.15 K (kcal/mol): -2099.5051794931
Atomization enthalpy at 298.15 K (kcal/mol): -2111.360079521
Atomization free energy at 298.15 K (kcal/mol): -1942.7182907891