Molecule SMILES: O=C1C2CC=CCC1O2
Rotational constants A, B, C (GHz): 2.28057, 1.83364, 1.57326
Dipole moment mu (Debye): 1.6201
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 946.906
Zero-point vibrational energy (Hartree): 0.137176
Internal energy at 0 K (Hartree): -421.835638
Internal energy at 298.15 K (Hartree): -421.828442
Enthalpy at 298.15 K (Hartree): -421.827498
Free energy at 298.15 K (Hartree): -421.867163
Heat capacity at 298.15 K (cal/mol K): 28.298
Atomization energy at 0 K (kcal/mol): -1742.5247220281
Atomization energy at 298.15 K (kcal/mol): -1753.118956475
Atomization enthalpy at 298.15 K (kcal/mol): -1762.601872483
Atomization free energy at 298.15 K (kcal/mol): -1626.1669831761