Molecule SMILES: O=C1OC2C3CC3C2O1
Rotational constants A, B, C (GHz): 3.71438, 1.53211, 1.45379
Dipole moment mu (Debye): 5.3616
Isotropic polarizability alpha (Bohr^3): 63.26
HOMO energy (Hartree): -0.2886
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 913.1665
Zero-point vibrational energy (Hartree): 0.114868
Internal energy at 0 K (Hartree): -457.782366
Internal energy at 298.15 K (Hartree): -457.776059
Enthalpy at 298.15 K (Hartree): -457.775114
Free energy at 298.15 K (Hartree): -457.813251
Heat capacity at 298.15 K (cal/mol K): 25.019
Atomization energy at 0 K (kcal/mol): -1572.7628297311
Atomization energy at 298.15 K (kcal/mol): -1582.1371866821
Atomization enthalpy at 298.15 K (kcal/mol): -1590.433483171
Atomization free energy at 298.15 K (kcal/mol): -1469.118423219