Molecule SMILES: OC1CC2CCCC=C12
Rotational constants A, B, C (GHz): 3.09099, 1.31533, 1.00508
Dipole moment mu (Debye): 1.2507
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1223.946
Zero-point vibrational energy (Hartree): 0.184595
Internal energy at 0 K (Hartree): -387.092285
Internal energy at 298.15 K (Hartree): -387.084137
Enthalpy at 298.15 K (Hartree): -387.083192
Free energy at 298.15 K (Hartree): -387.124707
Heat capacity at 298.15 K (cal/mol K): 32.597
Atomization energy at 0 K (kcal/mol): -2039.5636372861
Atomization energy at 298.15 K (kcal/mol): -2053.1153216501
Atomization enthalpy at 298.15 K (kcal/mol): -2064.969594169
Atomization free energy at 298.15 K (kcal/mol): -1897.282874135