Molecule SMILES: O=C1CC2CC1COC2
Rotational constants A, B, C (GHz): 2.51707, 1.75155, 1.54739
Dipole moment mu (Debye): 3.3575
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 958.702
Zero-point vibrational energy (Hartree): 0.162384
Internal energy at 0 K (Hartree): -423.06457
Internal energy at 298.15 K (Hartree): -423.057529
Enthalpy at 298.15 K (Hartree): -423.056585
Free energy at 298.15 K (Hartree): -423.095864
Heat capacity at 298.15 K (cal/mol K): 28.745
Atomization energy at 0 K (kcal/mol): -1885.8389925021
Atomization energy at 298.15 K (kcal/mol): -1898.3075963321
Atomization enthalpy at 298.15 K (kcal/mol): -1908.97650435
Atomization free energy at 298.15 K (kcal/mol): -1755.9653372991