Molecule SMILES: C1C2C=CC3CCCC123
Rotational constants A, B, C (GHz): 2.85584, 1.76409, 1.28057
Dipole moment mu (Debye): 0.338
Isotropic polarizability alpha (Bohr^3): 86.65
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1042.7961
Zero-point vibrational energy (Hartree): 0.186217
Internal energy at 0 K (Hartree): -349.971261
Internal energy at 298.15 K (Hartree): -349.96412
Enthalpy at 298.15 K (Hartree): -349.963175
Free energy at 298.15 K (Hartree): -350.002506
Heat capacity at 298.15 K (cal/mol K): 30.135
Atomization energy at 0 K (kcal/mol): -2100.2958408331
Atomization energy at 298.15 K (kcal/mol): -2114.4800542691
Atomization enthalpy at 298.15 K (kcal/mol): -2126.334326788
Atomization free energy at 298.15 K (kcal/mol): -1957.532523261