Molecule SMILES: O=C1C2CC2C2CC1O2
Rotational constants A, B, C (GHz): 2.39506, 2.13274, 1.45984
Dipole moment mu (Debye): 3.4993
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 918.1569
Zero-point vibrational energy (Hartree): 0.138393
Internal energy at 0 K (Hartree): -421.810802
Internal energy at 298.15 K (Hartree): -421.804184
Enthalpy at 298.15 K (Hartree): -421.803239
Free energy at 298.15 K (Hartree): -421.84167
Heat capacity at 298.15 K (cal/mol K): 27.197
Atomization energy at 0 K (kcal/mol): -1726.9399085041
Atomization energy at 298.15 K (kcal/mol): -1737.8968431531
Atomization enthalpy at 298.15 K (kcal/mol): -1747.379131652
Atomization free energy at 298.15 K (kcal/mol): -1610.1698962391