Molecule SMILES: OC1CC11CCCC=C1
Rotational constants A, B, C (GHz): 3.24912, 1.18573, 1.03072
Dipole moment mu (Debye): 1.2243
Isotropic polarizability alpha (Bohr^3): 86
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1239.8399
Zero-point vibrational energy (Hartree): 0.183812
Internal energy at 0 K (Hartree): -387.092753
Internal energy at 298.15 K (Hartree): -387.084307
Enthalpy at 298.15 K (Hartree): -387.083363
Free energy at 298.15 K (Hartree): -387.125552
Heat capacity at 298.15 K (cal/mol K): 33.641
Atomization energy at 0 K (kcal/mol): -2039.8573114981
Atomization energy at 298.15 K (kcal/mol): -2053.2219981801
Atomization enthalpy at 298.15 K (kcal/mol): -2065.076898208
Atomization free energy at 298.15 K (kcal/mol): -1897.81311924