Molecule SMILES: C1C2C3C=CCC1C23
Rotational constants A, B, C (GHz): 3.39801, 2.62744, 1.97475
Dipole moment mu (Debye): 0.408
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 752.1672
Zero-point vibrational energy (Hartree): 0.15752
Internal energy at 0 K (Hartree): -310.655182
Internal energy at 298.15 K (Hartree): -310.649286
Enthalpy at 298.15 K (Hartree): -310.648342
Free energy at 298.15 K (Hartree): -310.684689
Heat capacity at 298.15 K (cal/mol K): 25.233
Atomization energy at 0 K (kcal/mol): -1806.1440944841
Atomization energy at 298.15 K (kcal/mol): -1818.4432708841
Atomization enthalpy at 298.15 K (kcal/mol): -1828.519810406
Atomization free energy at 298.15 K (kcal/mol): -1684.788246447