Molecule SMILES: OC1C=CCCC11CC1
Rotational constants A, B, C (GHz): 2.20707, 1.71022, 1.22654
Dipole moment mu (Debye): 1.7809
Isotropic polarizability alpha (Bohr^3): 83.45
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1108.6616
Zero-point vibrational energy (Hartree): 0.183986
Internal energy at 0 K (Hartree): -387.092512
Internal energy at 298.15 K (Hartree): -387.084111
Enthalpy at 298.15 K (Hartree): -387.083167
Free energy at 298.15 K (Hartree): -387.125158
Heat capacity at 298.15 K (cal/mol K): 33.592
Atomization energy at 0 K (kcal/mol): -2039.706081829
Atomization energy at 298.15 K (kcal/mol): -2053.099006416
Atomization enthalpy at 298.15 K (kcal/mol): -2064.953906444
Atomization free energy at 298.15 K (kcal/mol): -1897.565880694