Molecule SMILES: O=C1C2CC11CCC1O2
Rotational constants A, B, C (GHz): 2.47739, 1.99591, 1.63811
Dipole moment mu (Debye): 2.6711
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 896.5116
Zero-point vibrational energy (Hartree): 0.137176
Internal energy at 0 K (Hartree): -421.771623
Internal energy at 298.15 K (Hartree): -421.764844
Enthalpy at 298.15 K (Hartree): -421.763899
Free energy at 298.15 K (Hartree): -421.802532
Heat capacity at 298.15 K (cal/mol K): 27.72
Atomization energy at 0 K (kcal/mol): -1702.354733393
Atomization energy at 298.15 K (kcal/mol): -1713.2106390931
Atomization enthalpy at 298.15 K (kcal/mol): -1722.692927592
Atomization free energy at 298.15 K (kcal/mol): -1585.610448997