Molecule SMILES: O=C1CC2C3CC2C1O3
Rotational constants A, B, C (GHz): 3.70368, 1.61283, 1.47917
Dipole moment mu (Debye): 3.7439
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 915.712
Zero-point vibrational energy (Hartree): 0.138683
Internal energy at 0 K (Hartree): -421.830875
Internal energy at 298.15 K (Hartree): -421.824618
Enthalpy at 298.15 K (Hartree): -421.823673
Free energy at 298.15 K (Hartree): -421.86141
Heat capacity at 298.15 K (cal/mol K): 26.179
Atomization energy at 0 K (kcal/mol): -1739.5358966611
Atomization energy at 298.15 K (kcal/mol): -1750.719362059
Atomization enthalpy at 298.15 K (kcal/mol): -1760.201650558
Atomization free energy at 298.15 K (kcal/mol): -1622.5569238991