Molecule SMILES: C1COCC=CCC=C1
Rotational constants A, B, C (GHz): 2.13122, 1.72398, 1.08224
Dipole moment mu (Debye): 1.3295
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1158.5343
Zero-point vibrational energy (Hartree): 0.184915
Internal energy at 0 K (Hartree): -387.074346
Internal energy at 298.15 K (Hartree): -387.066183
Enthalpy at 298.15 K (Hartree): -387.065239
Free energy at 298.15 K (Hartree): -387.106615
Heat capacity at 298.15 K (cal/mol K): 32.741
Atomization energy at 0 K (kcal/mol): -2028.3067533351
Atomization energy at 298.15 K (kcal/mol): -2041.8490250641
Atomization enthalpy at 298.15 K (kcal/mol): -2053.703925092
Atomization free energy at 298.15 K (kcal/mol): -1885.9299813071