Molecule SMILES: C1OC2C3C=CC2C3O1
Rotational constants A, B, C (GHz): 3.83922, 1.66704, 1.53336
Dipole moment mu (Debye): 1.2294
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 892.1965
Zero-point vibrational energy (Hartree): 0.139112
Internal energy at 0 K (Hartree): -421.788083
Internal energy at 298.15 K (Hartree): -421.781976
Enthalpy at 298.15 K (Hartree): -421.781032
Free energy at 298.15 K (Hartree): -421.818172
Heat capacity at 298.15 K (cal/mol K): 26.01
Atomization energy at 0 K (kcal/mol): -1712.683531533
Atomization energy at 298.15 K (kcal/mol): -1723.9611232811
Atomization enthalpy at 298.15 K (kcal/mol): -1733.444039289
Atomization free energy at 298.15 K (kcal/mol): -1595.4246897571