Molecule SMILES: CCC1=CCCCC1C
Rotational constants A, B, C (GHz): 2.29317, 1.27595, 0.94862
Dipole moment mu (Debye): 0.1972
Isotropic polarizability alpha (Bohr^3): 95.51
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1392.1834
Zero-point vibrational energy (Hartree): 0.230478
Internal energy at 0 K (Hartree): -352.389812
Internal energy at 298.15 K (Hartree): -352.380182
Enthalpy at 298.15 K (Hartree): -352.379238
Free energy at 298.15 K (Hartree): -352.423954
Heat capacity at 298.15 K (cal/mol K): 37.574
Atomization energy at 0 K (kcal/mol): -2362.255120464
Atomization energy at 298.15 K (kcal/mol): -2378.4316749751
Atomization enthalpy at 298.15 K (kcal/mol): -2392.658559023
Atomization free energy at 298.15 K (kcal/mol): -2194.567772921