Molecule SMILES: CC1CCCOCC=C1
Rotational constants A, B, C (GHz): 2.39391, 1.36849, 1.00637
Dipole moment mu (Debye): 1.3325
Isotropic polarizability alpha (Bohr^3): 87.29
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1279.5373
Zero-point vibrational energy (Hartree): 0.207474
Internal energy at 0 K (Hartree): -388.289724
Internal energy at 298.15 K (Hartree): -388.280836
Enthalpy at 298.15 K (Hartree): -388.279892
Free energy at 298.15 K (Hartree): -388.322757
Heat capacity at 298.15 K (cal/mol K): 35.168
Atomization energy at 0 K (kcal/mol): -2163.115766823
Atomization energy at 298.15 K (kcal/mol): -2177.9802000151
Atomization enthalpy at 298.15 K (kcal/mol): -2191.021092053
Atomization free energy at 298.15 K (kcal/mol): -2007.8474498991