Molecule SMILES: CC1=C(C=CCCC1)C
Rotational constants A, B, C (GHz): 2.28581, 1.4816, 0.96434
Dipole moment mu (Debye): 0.4604
Isotropic polarizability alpha (Bohr^3): 97.35
HOMO energy (Hartree): -0.2005
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1309.609
Zero-point vibrational energy (Hartree): 0.206568
Internal energy at 0 K (Hartree): -351.182179
Internal energy at 298.15 K (Hartree): -351.172666
Enthalpy at 298.15 K (Hartree): -351.171722
Free energy at 298.15 K (Hartree): -351.21637
Heat capacity at 298.15 K (cal/mol K): 36.276
Atomization energy at 0 K (kcal/mol): -2232.3061641811
Atomization energy at 298.15 K (kcal/mol): -2246.7790317571
Atomization enthalpy at 298.15 K (kcal/mol): -2259.819923795
Atomization free energy at 298.15 K (kcal/mol): -2078.020526351