Molecule SMILES: OC1C=CCCC2CC12
Rotational constants A, B, C (GHz): 2.19923, 1.82276, 1.28595
Dipole moment mu (Debye): 1.4946
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1073.0385
Zero-point vibrational energy (Hartree): 0.184802
Internal energy at 0 K (Hartree): -387.082517
Internal energy at 298.15 K (Hartree): -387.074324
Enthalpy at 298.15 K (Hartree): -387.07338
Free energy at 298.15 K (Hartree): -387.114722
Heat capacity at 298.15 K (cal/mol K): 33.017
Atomization energy at 0 K (kcal/mol): -2033.434129374
Atomization energy at 298.15 K (kcal/mol): -2046.9575758331
Atomization enthalpy at 298.15 K (kcal/mol): -2058.812475861
Atomization free energy at 298.15 K (kcal/mol): -1891.01719677